N-[(1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]heptan-1-amine

C25H41NO4 — CID 18655991

IUPACN-[(1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]heptan-1-amine
SMILESCCCCCCCN[C@@H](C)[C@H]1O[C@H](OCCCc2ccccc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C25H41NO4/c1-5-6-7-8-12-17-26-19(2)21-22-23(30-25(3,4)29-22)24(28-21)27-18-13-16-20-14-10-9-11-15-20/h9-11,14-15,19,21-24,26H,5-8,12-13,16-18H2,1-4H3/t19-,21+,22-,23-,24-/m0/s1
InChIKeyXDPVWZAERSSNDP-FGQYTZQDSA-N
MW419.61 g/mol
LogP4.83
Rot. Bonds13

About N-[(1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]heptan-1-amine

N-[(1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]heptan-1-amine (PubChem CID 18655991) has the molecular formula C25H41NO4 and a molecular weight of 419.61 g/mol. Its IUPAC name is N-[(1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]heptan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]heptan-1-amine
PubChem CID18655991
Molecular FormulaC25H41NO4
Molecular Weight419.61 g/mol
Exact Mass419.30
IUPAC NameN-[(1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]heptan-1-amine
SMILESCCCCCCCN[C@@H](C)[C@H]1O[C@H](OCCCc2ccccc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C25H41NO4/c1-5-6-7-8-12-17-26-19(2)21-22-23(30-25(3,4)29-22)24(28-21)27-18-13-16-20-14-10-9-11-15-20/h9-11,14-15,19,21-24,26H,5-8,12-13,16-18H2,1-4H3/t19-,21+,22-,23-,24-/m0/s1
InChIKeyXDPVWZAERSSNDP-FGQYTZQDSA-N
XLogP4.83
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[(4S,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanol
CID 177392606
(3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol
CID 11179371
(3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(Z)-octadec-9-enyl]amino]propan-1-ol
CID 11455912
N-[1-(4-octoxyphenyl)ethyl]-3-phenylpropan-1-amine
CID 54804616
(2R,3R,4S,5S)-2-octoxy-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolane
CID 11364815
(3aS,6R,6aS)-4-hexadecoxy-6-(hexadecoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 101350660
(3aR,4R,6S,7S,7aR)-4-hexadecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 122398507
N-(4-phenylbutyl)hexan-1-amine
CID 54151992
N-(3-phenylpropyl)undecan-1-amine
CID 10469447
3-decoxypropylbenzene
CID 150065328
11-phenyl-N-undecylundecan-1-amine
CID 175593224
N-(4-phenylbutyl)hexan-2-amine
CID 114333315

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]heptan-1-amine?
The IUPAC name of N-[(1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]heptan-1-amine (CID 18655991) is N-[(1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]heptan-1-amine.
What is the SMILES notation for N-[(1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]heptan-1-amine?
The canonical SMILES for N-[(1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]heptan-1-amine is CCCCCCCN[C@@H](C)[C@H]1O[C@H](OCCCc2ccccc2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of N-[(1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]heptan-1-amine?
The InChIKey is XDPVWZAERSSNDP-FGQYTZQDSA-N. The full InChI is InChI=1S/C25H41NO4/c1-5-6-7-8-12-17-26-19(2)21-22-23(30-25(3,4)29-22)24(28-21)27-18-13-16-20-14-10-9-11-15-20/h9-11,14-15,19,21-24,26H,5-8,12-13,16-18H2,1-4H3/t19-,21+,22-,23-,24-/m0/s1.
What are the key properties of N-[(1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]heptan-1-amine?
N-[(1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]heptan-1-amine has a molecular weight of 419.61 g/mol, XLogP of 4.83, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]heptan-1-amine is sourced from PubChem (CID 18655991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).