N-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-4-phenylcyclohexan-1-amine

C30H38ClN — CID 98249020

IUPACN-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-4-phenylcyclohexan-1-amine
SMILESC[C@H](NC1CCC(c2ccccc2)CC1)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2
InChIInChI=1S/C30H38ClN/c1-21(32-28-13-7-25(8-14-28)24-5-3-2-4-6-24)29-16-22-15-23(17-29)19-30(18-22,20-29)26-9-11-27(31)12-10-26/h2-6,9-12,21-23,25,28,32H,7-8,13-20H2,1H3/t21-,22+,23+,25?,28?,29?,30?/m0/s1
InChIKeyCSXZYXPJCVPWSX-VCESLXHASA-N
MW448.09 g/mol
LogP7.88
Rot. Bonds5

About N-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-4-phenylcyclohexan-1-amine

N-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-4-phenylcyclohexan-1-amine (PubChem CID 98249020) has the molecular formula C30H38ClN and a molecular weight of 448.09 g/mol. Its IUPAC name is N-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-4-phenylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-4-phenylcyclohexan-1-amine
PubChem CID98249020
Molecular FormulaC30H38ClN
Molecular Weight448.09 g/mol
Exact Mass447.27
IUPAC NameN-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-4-phenylcyclohexan-1-amine
SMILESC[C@H](NC1CCC(c2ccccc2)CC1)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2
InChIInChI=1S/C30H38ClN/c1-21(32-28-13-7-25(8-14-28)24-5-3-2-4-6-24)29-16-22-15-23(17-29)19-30(18-22,20-29)26-9-11-27(31)12-10-26/h2-6,9-12,21-23,25,28,32H,7-8,13-20H2,1H3/t21-,22+,23+,25?,28?,29?,30?/m0/s1
InChIKeyCSXZYXPJCVPWSX-VCESLXHASA-N
XLogP7.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.09
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

cis-(1S,3R)-N-[(1R)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine
CID 98054951
trans-(1S,3S)-N-[(1S)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine
CID 98121570
N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine
CID 2867814
1-[4-[[(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]amino]piperidin-1-yl]ethanone
CID 1350030
(1S,2S,4S)-N-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]bicyclo[2.2.1]heptan-2-amine
CID 124718186
[(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium
CID 7428300
(2S)-N-[(1R)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-1-(2-fluorophenyl)propan-2-amine
CID 98121589
N-[2-(4-bromophenyl)ethyl]-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine
CID 24999952
bis(1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine);sulfuric acid
CID 171686660
(1-acetylpiperidin-4-yl)-[(1R)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium
CID 7463767
(1S)-2-(dimethylamino)-1-[(5R,7R)-3-phenyl-1-adamantyl]ethanol
CID 98161321
1-(4-chlorophenyl)-4-phenylcyclohexan-1-amine
CID 63407795

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-4-phenylcyclohexan-1-amine?
The IUPAC name of N-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-4-phenylcyclohexan-1-amine (CID 98249020) is N-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-4-phenylcyclohexan-1-amine.
What is the SMILES notation for N-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-4-phenylcyclohexan-1-amine?
The canonical SMILES for N-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-4-phenylcyclohexan-1-amine is C[C@H](NC1CCC(c2ccccc2)CC1)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2.
What is the InChIKey of N-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-4-phenylcyclohexan-1-amine?
The InChIKey is CSXZYXPJCVPWSX-VCESLXHASA-N. The full InChI is InChI=1S/C30H38ClN/c1-21(32-28-13-7-25(8-14-28)24-5-3-2-4-6-24)29-16-22-15-23(17-29)19-30(18-22,20-29)26-9-11-27(31)12-10-26/h2-6,9-12,21-23,25,28,32H,7-8,13-20H2,1H3/t21-,22+,23+,25?,28?,29?,30?/m0/s1.
What are the key properties of N-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-4-phenylcyclohexan-1-amine?
N-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-4-phenylcyclohexan-1-amine has a molecular weight of 448.09 g/mol, XLogP of 7.88, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-4-phenylcyclohexan-1-amine is sourced from PubChem (CID 98249020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).