(4S)-4-[[[(1R)-1-phenylethyl]amino]methyl]hept-1-en-2-ol

C16H25NO — CID 90132701

IUPAC(4S)-4-[[[(1R)-1-phenylethyl]amino]methyl]hept-1-en-2-ol
SMILESC=C(O)C[C@H](CCC)CN[C@H](C)c1ccccc1
InChIInChI=1S/C16H25NO/c1-4-8-15(11-13(2)18)12-17-14(3)16-9-6-5-7-10-16/h5-7,9-10,14-15,17-18H,2,4,8,11-12H2,1,3H3/t14-,15+/m1/s1
InChIKeyKOJNWVMEZVAUTP-CABCVRRESA-N
MW247.38 g/mol
LogP4.22
Rot. Bonds8

About (4S)-4-[[[(1R)-1-phenylethyl]amino]methyl]hept-1-en-2-ol

(4S)-4-[[[(1R)-1-phenylethyl]amino]methyl]hept-1-en-2-ol (PubChem CID 90132701) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (4S)-4-[[[(1R)-1-phenylethyl]amino]methyl]hept-1-en-2-ol.

Molecular Properties

Compound Name(4S)-4-[[[(1R)-1-phenylethyl]amino]methyl]hept-1-en-2-ol
PubChem CID90132701
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(4S)-4-[[[(1R)-1-phenylethyl]amino]methyl]hept-1-en-2-ol
SMILESC=C(O)C[C@H](CCC)CN[C@H](C)c1ccccc1
InChIInChI=1S/C16H25NO/c1-4-8-15(11-13(2)18)12-17-14(3)16-9-6-5-7-10-16/h5-7,9-10,14-15,17-18H,2,4,8,11-12H2,1,3H3/t14-,15+/m1/s1
InChIKeyKOJNWVMEZVAUTP-CABCVRRESA-N
XLogP4.22
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-N-(1-phenylethyl)butan-1-amine
CID 43177121
(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pentanoic acid
CID 66666559
1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol;bis((3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]hexanoic acid);sulfane
CID 161203732
1,3-bis[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 15470316
1,4-bis(1-phenylethylamino)butane-2,3-diol
CID 20833353
1-phenyl-2-(1-phenylethylamino)ethanol
CID 4665183
(1S)-1-phenyl-2-(1-phenylethylamino)ethanol
CID 70464051
(3R)-3-(hydroxymethyl)-N-[(1S)-1-phenylethyl]hexanamide
CID 154648376
2-methyl-N-(1-phenylethyl)prop-2-en-1-amine
CID 60684137
2-methyl-N-[(1R)-1-phenylethyl]-3-[[(1S)-1-phenylethyl]amino]propanamide
CID 102214409
3-methyl-4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 66667433
3-phenyl-N-(1-phenylethyl)hexan-1-amine
CID 139750954

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[[(1R)-1-phenylethyl]amino]methyl]hept-1-en-2-ol?
The IUPAC name of (4S)-4-[[[(1R)-1-phenylethyl]amino]methyl]hept-1-en-2-ol (CID 90132701) is (4S)-4-[[[(1R)-1-phenylethyl]amino]methyl]hept-1-en-2-ol.
What is the SMILES notation for (4S)-4-[[[(1R)-1-phenylethyl]amino]methyl]hept-1-en-2-ol?
The canonical SMILES for (4S)-4-[[[(1R)-1-phenylethyl]amino]methyl]hept-1-en-2-ol is C=C(O)C[C@H](CCC)CN[C@H](C)c1ccccc1.
What is the InChIKey of (4S)-4-[[[(1R)-1-phenylethyl]amino]methyl]hept-1-en-2-ol?
The InChIKey is KOJNWVMEZVAUTP-CABCVRRESA-N. The full InChI is InChI=1S/C16H25NO/c1-4-8-15(11-13(2)18)12-17-14(3)16-9-6-5-7-10-16/h5-7,9-10,14-15,17-18H,2,4,8,11-12H2,1,3H3/t14-,15+/m1/s1.
What are the key properties of (4S)-4-[[[(1R)-1-phenylethyl]amino]methyl]hept-1-en-2-ol?
(4S)-4-[[[(1R)-1-phenylethyl]amino]methyl]hept-1-en-2-ol has a molecular weight of 247.38 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[[(1R)-1-phenylethyl]amino]methyl]hept-1-en-2-ol is sourced from PubChem (CID 90132701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).