(3R)-N-[(1S)-1-phenylbutoxy]hepta-1,6-dien-3-amine

C17H25NO — CID 11402703

IUPAC(3R)-N-[(1S)-1-phenylbutoxy]hepta-1,6-dien-3-amine
SMILESC=CCC[C@H](C=C)NO[C@@H](CCC)c1ccccc1
InChIInChI=1S/C17H25NO/c1-4-7-14-16(6-3)18-19-17(11-5-2)15-12-9-8-10-13-15/h4,6,8-10,12-13,16-18H,1,3,5,7,11,14H2,2H3/t16-,17-/m0/s1
InChIKeyHOZFRGZSYFOYSQ-IRXDYDNUSA-N
MW259.39 g/mol
LogP4.57
Rot. Bonds10

About (3R)-N-[(1S)-1-phenylbutoxy]hepta-1,6-dien-3-amine

(3R)-N-[(1S)-1-phenylbutoxy]hepta-1,6-dien-3-amine (PubChem CID 11402703) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is (3R)-N-[(1S)-1-phenylbutoxy]hepta-1,6-dien-3-amine.

Molecular Properties

Compound Name(3R)-N-[(1S)-1-phenylbutoxy]hepta-1,6-dien-3-amine
PubChem CID11402703
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name(3R)-N-[(1S)-1-phenylbutoxy]hepta-1,6-dien-3-amine
SMILESC=CCC[C@H](C=C)NO[C@@H](CCC)c1ccccc1
InChIInChI=1S/C17H25NO/c1-4-7-14-16(6-3)18-19-17(11-5-2)15-12-9-8-10-13-15/h4,6,8-10,12-13,16-18H,1,3,5,7,11,14H2,2H3/t16-,17-/m0/s1
InChIKeyHOZFRGZSYFOYSQ-IRXDYDNUSA-N
XLogP4.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-N-[(1R)-1-phenylbutoxy]hept-1-en-4-amine
CID 101004910
[(1R)-1-ethenoxybutyl]benzene
CID 11469385
(E)-4-phenyl-N-(1-phenylbutoxy)but-3-en-2-amine
CID 101212624
3-methyl-1-phenyl-N-[(1R)-1-phenylbutoxy]butan-2-amine
CID 101004920
(1R)-1-cyclohexyl-N-[(1R)-1-phenylbutoxy]pentan-1-amine
CID 10710619
dec-1-en-5-ylbenzene;dec-9-en-5-ylbenzene
CID 158724514
(3S,4S)-3-phenylocta-1,7-dien-4-ol
CID 101442843
tridec-12-en-2-ylbenzene
CID 140694820
undec-10-en-2-ylbenzene
CID 140694797
1-(1-phenylpentoxy)prop-2-enylbenzene
CID 173002800
tetradec-13-en-7-ylbenzene
CID 140694824
[(1S)-1-[(1R)-1-ethoxyprop-2-ynoxy]pent-4-enyl]benzene
CID 102046362

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1S)-1-phenylbutoxy]hepta-1,6-dien-3-amine?
The IUPAC name of (3R)-N-[(1S)-1-phenylbutoxy]hepta-1,6-dien-3-amine (CID 11402703) is (3R)-N-[(1S)-1-phenylbutoxy]hepta-1,6-dien-3-amine.
What is the SMILES notation for (3R)-N-[(1S)-1-phenylbutoxy]hepta-1,6-dien-3-amine?
The canonical SMILES for (3R)-N-[(1S)-1-phenylbutoxy]hepta-1,6-dien-3-amine is C=CCC[C@H](C=C)NO[C@@H](CCC)c1ccccc1.
What is the InChIKey of (3R)-N-[(1S)-1-phenylbutoxy]hepta-1,6-dien-3-amine?
The InChIKey is HOZFRGZSYFOYSQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H25NO/c1-4-7-14-16(6-3)18-19-17(11-5-2)15-12-9-8-10-13-15/h4,6,8-10,12-13,16-18H,1,3,5,7,11,14H2,2H3/t16-,17-/m0/s1.
What are the key properties of (3R)-N-[(1S)-1-phenylbutoxy]hepta-1,6-dien-3-amine?
(3R)-N-[(1S)-1-phenylbutoxy]hepta-1,6-dien-3-amine has a molecular weight of 259.39 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1S)-1-phenylbutoxy]hepta-1,6-dien-3-amine is sourced from PubChem (CID 11402703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).