(3S)-N,3-dimethyl-N-[(4-phenoxyphenyl)methyl]hept-1-en-2-amine

C22H29NO — CID 142574637

IUPAC(3S)-N,3-dimethyl-N-[(4-phenoxyphenyl)methyl]hept-1-en-2-amine
SMILESC=C([C@@H](C)CCCC)N(C)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H29NO/c1-5-6-10-18(2)19(3)23(4)17-20-13-15-22(16-14-20)24-21-11-8-7-9-12-21/h7-9,11-16,18H,3,5-6,10,17H2,1-2,4H3/t18-/m0/s1
InChIKeyFQUCORZUXSKQGP-SFHVURJKSA-N
MW323.48 g/mol
LogP6.25
Rot. Bonds9

About (3S)-N,3-dimethyl-N-[(4-phenoxyphenyl)methyl]hept-1-en-2-amine

(3S)-N,3-dimethyl-N-[(4-phenoxyphenyl)methyl]hept-1-en-2-amine (PubChem CID 142574637) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is (3S)-N,3-dimethyl-N-[(4-phenoxyphenyl)methyl]hept-1-en-2-amine.

Molecular Properties

Compound Name(3S)-N,3-dimethyl-N-[(4-phenoxyphenyl)methyl]hept-1-en-2-amine
PubChem CID142574637
Molecular FormulaC22H29NO
Molecular Weight323.48 g/mol
Exact Mass323.22
IUPAC Name(3S)-N,3-dimethyl-N-[(4-phenoxyphenyl)methyl]hept-1-en-2-amine
SMILESC=C([C@@H](C)CCCC)N(C)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H29NO/c1-5-6-10-18(2)19(3)23(4)17-20-13-15-22(16-14-20)24-21-11-8-7-9-12-21/h7-9,11-16,18H,3,5-6,10,17H2,1-2,4H3/t18-/m0/s1
InChIKeyFQUCORZUXSKQGP-SFHVURJKSA-N
XLogP6.25
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.48
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-hydroxy-N-methyl-N-[(4-phenoxyphenyl)methyl]propanamide
CID 70764862
N-methyl-N-[(4-phenoxyphenyl)methyl]-1-phenylmethanamine
CID 54074832
N'-methyl-N'-[(4-phenoxyphenyl)methyl]methanediamine
CID 115225870
N,N-dibutyl-4-phenoxyaniline
CID 70287986
(2R)-2-[[(4-methoxyphenyl)methyl-methylcarbamoyl]amino]pentanoic acid
CID 107566389
N-[(4-phenoxyphenyl)methyl]pentan-1-amine
CID 10754466
octadecyl-tris(4-phenoxyphenyl)phosphanium
CID 102265785
(2S)-N-benzyl-N-methyl-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 1322663
N-benzyl-N-[(4-phenoxyphenyl)methyl]methanesulfonamide
CID 57267401
N',N'-dibutyl-N-[(4-phenoxyphenyl)methyl]ethane-1,2-diamine;ethane
CID 142139819
butoxy-dimethyl-[(4-phenoxyphenyl)methoxy]silane
CID 91742927
(2S)-2-amino-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]hexanamide
CID 103830978

Frequently Asked Questions

What is the IUPAC name of (3S)-N,3-dimethyl-N-[(4-phenoxyphenyl)methyl]hept-1-en-2-amine?
The IUPAC name of (3S)-N,3-dimethyl-N-[(4-phenoxyphenyl)methyl]hept-1-en-2-amine (CID 142574637) is (3S)-N,3-dimethyl-N-[(4-phenoxyphenyl)methyl]hept-1-en-2-amine.
What is the SMILES notation for (3S)-N,3-dimethyl-N-[(4-phenoxyphenyl)methyl]hept-1-en-2-amine?
The canonical SMILES for (3S)-N,3-dimethyl-N-[(4-phenoxyphenyl)methyl]hept-1-en-2-amine is C=C([C@@H](C)CCCC)N(C)Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (3S)-N,3-dimethyl-N-[(4-phenoxyphenyl)methyl]hept-1-en-2-amine?
The InChIKey is FQUCORZUXSKQGP-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29NO/c1-5-6-10-18(2)19(3)23(4)17-20-13-15-22(16-14-20)24-21-11-8-7-9-12-21/h7-9,11-16,18H,3,5-6,10,17H2,1-2,4H3/t18-/m0/s1.
What are the key properties of (3S)-N,3-dimethyl-N-[(4-phenoxyphenyl)methyl]hept-1-en-2-amine?
(3S)-N,3-dimethyl-N-[(4-phenoxyphenyl)methyl]hept-1-en-2-amine has a molecular weight of 323.48 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,3-dimethyl-N-[(4-phenoxyphenyl)methyl]hept-1-en-2-amine is sourced from PubChem (CID 142574637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).