(1S)-1-(4-chlorophenyl)-N-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]ethanamine

C25H34ClNO — CID 6851493

IUPAC(1S)-1-(4-chlorophenyl)-N-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]ethanamine
SMILESCc1ccc([C@@]2(CCN[C@@H](C)c3ccc(Cl)cc3)CCO[C@H](C(C)C)C2)cc1
InChIInChI=1S/C25H34ClNO/c1-18(2)24-17-25(14-16-28-24,22-9-5-19(3)6-10-22)13-15-27-20(4)21-7-11-23(26)12-8-21/h5-12,18,20,24,27H,13-17H2,1-4H3/t20-,24-,25-/m0/s1
InChIKeyVJRNJFGPKMJBSQ-OPXMRZJTSA-N
MW400.01 g/mol
LogP6.46
Rot. Bonds7

About (1S)-1-(4-chlorophenyl)-N-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]ethanamine

(1S)-1-(4-chlorophenyl)-N-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]ethanamine (PubChem CID 6851493) has the molecular formula C25H34ClNO and a molecular weight of 400.01 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-N-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-N-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]ethanamine
PubChem CID6851493
Molecular FormulaC25H34ClNO
Molecular Weight400.01 g/mol
Exact Mass399.23
IUPAC Name(1S)-1-(4-chlorophenyl)-N-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]ethanamine
SMILESCc1ccc([C@@]2(CCN[C@@H](C)c3ccc(Cl)cc3)CCO[C@H](C(C)C)C2)cc1
InChIInChI=1S/C25H34ClNO/c1-18(2)24-17-25(14-16-28-24,22-9-5-19(3)6-10-22)13-15-27-20(4)21-7-11-23(26)12-8-21/h5-12,18,20,24,27H,13-17H2,1-4H3/t20-,24-,25-/m0/s1
InChIKeyVJRNJFGPKMJBSQ-OPXMRZJTSA-N
XLogP6.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.01
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
CID 6578504
2-[(2R,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl-[(1S)-1-thiophen-2-ylethyl]azanium
CID 7464224
(1S)-N-[2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine
CID 1341544
1-(furan-2-yl)-N-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]methanimine
CID 6580000
N-[(2-fluorophenyl)methyl]-2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethanamine
CID 7122733
2-[(2S,4S)-4-phenyl-2-propan-2-yloxan-4-yl]ethylazanium
CID 7350813
dimethyl-[3-[[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium
CID 7094232
dimethyl-[3-[[2-[(2S,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium
CID 7094230
2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]-1-piperidin-1-ylethanone
CID 951130
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
CID 7460581
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
CID 7460579
N-[(2-fluorophenyl)methyl]-N-[2-[(2R,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide
CID 7463562

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-N-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]ethanamine?
The IUPAC name of (1S)-1-(4-chlorophenyl)-N-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]ethanamine (CID 6851493) is (1S)-1-(4-chlorophenyl)-N-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]ethanamine.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-N-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]ethanamine?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-N-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]ethanamine is Cc1ccc([C@@]2(CCN[C@@H](C)c3ccc(Cl)cc3)CCO[C@H](C(C)C)C2)cc1.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-N-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]ethanamine?
The InChIKey is VJRNJFGPKMJBSQ-OPXMRZJTSA-N. The full InChI is InChI=1S/C25H34ClNO/c1-18(2)24-17-25(14-16-28-24,22-9-5-19(3)6-10-22)13-15-27-20(4)21-7-11-23(26)12-8-21/h5-12,18,20,24,27H,13-17H2,1-4H3/t20-,24-,25-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-N-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]ethanamine?
(1S)-1-(4-chlorophenyl)-N-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]ethanamine has a molecular weight of 400.01 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-N-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]ethanamine is sourced from PubChem (CID 6851493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).