N-[3-[4-(2-adamantyl)-3,5-dichlorophenyl]propyl]-N-ethylcyclohexanamine

C27H39Cl2N — CID 70003101

IUPACN-[3-[4-(2-adamantyl)-3,5-dichlorophenyl]propyl]-N-ethylcyclohexanamine
SMILESCCN(CCCc1cc(Cl)c(C2C3CC4CC(C3)CC2C4)c(Cl)c1)C1CCCCC1
InChIInChI=1S/C27H39Cl2N/c1-2-30(23-8-4-3-5-9-23)10-6-7-18-16-24(28)27(25(29)17-18)26-21-12-19-11-20(14-21)15-22(26)13-19/h16-17,19-23,26H,2-15H2,1H3
InChIKeyUQHITQAHLGSIDM-UHFFFAOYSA-N
MW448.52 g/mol
LogP8.12
Rot. Bonds7

About N-[3-[4-(2-adamantyl)-3,5-dichlorophenyl]propyl]-N-ethylcyclohexanamine

N-[3-[4-(2-adamantyl)-3,5-dichlorophenyl]propyl]-N-ethylcyclohexanamine (PubChem CID 70003101) has the molecular formula C27H39Cl2N and a molecular weight of 448.52 g/mol. Its IUPAC name is N-[3-[4-(2-adamantyl)-3,5-dichlorophenyl]propyl]-N-ethylcyclohexanamine.

Molecular Properties

Compound NameN-[3-[4-(2-adamantyl)-3,5-dichlorophenyl]propyl]-N-ethylcyclohexanamine
PubChem CID70003101
Molecular FormulaC27H39Cl2N
Molecular Weight448.52 g/mol
Exact Mass447.25
IUPAC NameN-[3-[4-(2-adamantyl)-3,5-dichlorophenyl]propyl]-N-ethylcyclohexanamine
SMILESCCN(CCCc1cc(Cl)c(C2C3CC4CC(C3)CC2C4)c(Cl)c1)C1CCCCC1
InChIInChI=1S/C27H39Cl2N/c1-2-30(23-8-4-3-5-9-23)10-6-7-18-16-24(28)27(25(29)17-18)26-21-12-19-11-20(14-21)15-22(26)13-19/h16-17,19-23,26H,2-15H2,1H3
InChIKeyUQHITQAHLGSIDM-UHFFFAOYSA-N
XLogP8.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-[3-[4-(2-adamantyl)-3,5-dichlorophenyl]prop-2-enyl]-N-ethylcyclohexanamine
CID 68883382
4-[3-[cyclohexyl(ethyl)amino]propyl]aniline
CID 115341723
N-[3-[4-(2-adamantyl)phenyl]prop-2-ynyl]-N-ethylcyclohexanamine
CID 15485336
N,N-diethylcycloundecanamine
CID 163828609
N-[3-(3,5-dichloro-4-cyclohexylphenyl)prop-2-ynyl]-N-ethylcyclohexanamine
CID 15860279
1-(2-chlorophenyl)-3-[cyclopentyl(ethyl)amino]propan-1-one
CID 62645176
2-[2-[cyclohexyl(ethyl)amino]ethyl]aniline
CID 55079431
4-chloro-3-[[cyclopentyl(ethyl)amino]methyl]aniline
CID 43540735
N-ethyl-N-(3-phenylpropyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 61233061
N-ethyl-N-(3-methylpentyl)cyclohexanamine
CID 142032540
N'-cyclohexyl-N'-ethyl-N-propan-2-ylbutane-1,4-diamine
CID 55023150
N-[(4-aminophenyl)methyl]-N-ethylcycloheptanamine
CID 82929453

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-adamantyl)-3,5-dichlorophenyl]propyl]-N-ethylcyclohexanamine?
The IUPAC name of N-[3-[4-(2-adamantyl)-3,5-dichlorophenyl]propyl]-N-ethylcyclohexanamine (CID 70003101) is N-[3-[4-(2-adamantyl)-3,5-dichlorophenyl]propyl]-N-ethylcyclohexanamine.
What is the SMILES notation for N-[3-[4-(2-adamantyl)-3,5-dichlorophenyl]propyl]-N-ethylcyclohexanamine?
The canonical SMILES for N-[3-[4-(2-adamantyl)-3,5-dichlorophenyl]propyl]-N-ethylcyclohexanamine is CCN(CCCc1cc(Cl)c(C2C3CC4CC(C3)CC2C4)c(Cl)c1)C1CCCCC1.
What is the InChIKey of N-[3-[4-(2-adamantyl)-3,5-dichlorophenyl]propyl]-N-ethylcyclohexanamine?
The InChIKey is UQHITQAHLGSIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39Cl2N/c1-2-30(23-8-4-3-5-9-23)10-6-7-18-16-24(28)27(25(29)17-18)26-21-12-19-11-20(14-21)15-22(26)13-19/h16-17,19-23,26H,2-15H2,1H3.
What are the key properties of N-[3-[4-(2-adamantyl)-3,5-dichlorophenyl]propyl]-N-ethylcyclohexanamine?
N-[3-[4-(2-adamantyl)-3,5-dichlorophenyl]propyl]-N-ethylcyclohexanamine has a molecular weight of 448.52 g/mol, XLogP of 8.12, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-adamantyl)-3,5-dichlorophenyl]propyl]-N-ethylcyclohexanamine is sourced from PubChem (CID 70003101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).