2,2-dimethyl-1-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pent-3-en-1-amine

C23H31NO — CID 146594346

IUPAC2,2-dimethyl-1-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pent-3-en-1-amine
SMILESCC=CC(C)(C)C(N)Oc1ccc(C(C)(C)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H31NO/c1-7-16-22(3,4)21(24)25-20-14-12-19(13-15-20)23(5,6)18-10-8-17(2)9-11-18/h7-16,21H,24H2,1-6H3
InChIKeyXBEKNFLNIJRCEM-UHFFFAOYSA-N
MW337.51 g/mol
LogP5.59
Rot. Bonds6

About 2,2-dimethyl-1-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pent-3-en-1-amine

2,2-dimethyl-1-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pent-3-en-1-amine (PubChem CID 146594346) has the molecular formula C23H31NO and a molecular weight of 337.51 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pent-3-en-1-amine.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pent-3-en-1-amine
PubChem CID146594346
Molecular FormulaC23H31NO
Molecular Weight337.51 g/mol
Exact Mass337.24
IUPAC Name2,2-dimethyl-1-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pent-3-en-1-amine
SMILESCC=CC(C)(C)C(N)Oc1ccc(C(C)(C)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H31NO/c1-7-16-22(3,4)21(24)25-20-14-12-19(13-15-20)23(5,6)18-10-8-17(2)9-11-18/h7-16,21H,24H2,1-6H3
InChIKeyXBEKNFLNIJRCEM-UHFFFAOYSA-N
XLogP5.59
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Desmethyltamoxifen
CID 6378383
4'-(Pentyloxy)(1,1'-biphenyl)-4-carbonitrile
CID 104171
(1,1'-Biphenyl)-4-carbonitrile, 4'-(heptyloxy)-
CID 104172
(1,1'-Biphenyl)-4-carbonitrile, 4'-propoxy-
CID 104291
(1,1'-Biphenyl)-4-carbonitrile, 4'-butoxy-
CID 104292
N,N-Didesmethyl Tamoxifen
CID 3036172
[1,1'-Biphenyl]-4-carbonitrile, 4'-(octyloxy)-
CID 104173
(1,1'-Biphenyl)-4-carbonitrile, 4'-(hexyloxy)-
CID 162465
1-Butanamine, 4-[2,4-bis(1,1-dimethylpropyl)phenoxy]-
CID 104033
2-(4-Benzyloxy-phenyl)-ethylamine
CID 200957
2-(2-Phenylphenoxy)ethan-1-amine hydrochloride
CID 2876913
4-Benzyloxyamphetamine
CID 134616

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pent-3-en-1-amine?
The IUPAC name of 2,2-dimethyl-1-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pent-3-en-1-amine (CID 146594346) is 2,2-dimethyl-1-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pent-3-en-1-amine.
What is the SMILES notation for 2,2-dimethyl-1-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pent-3-en-1-amine?
The canonical SMILES for 2,2-dimethyl-1-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pent-3-en-1-amine is CC=CC(C)(C)C(N)Oc1ccc(C(C)(C)c2ccc(C)cc2)cc1.
What is the InChIKey of 2,2-dimethyl-1-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pent-3-en-1-amine?
The InChIKey is XBEKNFLNIJRCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO/c1-7-16-22(3,4)21(24)25-20-14-12-19(13-15-20)23(5,6)18-10-8-17(2)9-11-18/h7-16,21H,24H2,1-6H3.
What are the key properties of 2,2-dimethyl-1-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pent-3-en-1-amine?
2,2-dimethyl-1-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pent-3-en-1-amine has a molecular weight of 337.51 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pent-3-en-1-amine is sourced from PubChem (CID 146594346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).