N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-ylcyclohexan-1-amine

C17H25Cl2N — CID 107447869

IUPACN-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-ylcyclohexan-1-amine
SMILESCC(NC1CCCC(C(C)C)C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H25Cl2N/c1-11(2)13-5-4-6-15(9-13)20-12(3)14-7-8-16(18)17(19)10-14/h7-8,10-13,15,20H,4-6,9H2,1-3H3
InChIKeyBRCYKZUBULCNLZ-UHFFFAOYSA-N
MW314.30 g/mol
LogP5.86
Rot. Bonds4

About N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-ylcyclohexan-1-amine

N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-ylcyclohexan-1-amine (PubChem CID 107447869) has the molecular formula C17H25Cl2N and a molecular weight of 314.30 g/mol. Its IUPAC name is N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-ylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-ylcyclohexan-1-amine
PubChem CID107447869
Molecular FormulaC17H25Cl2N
Molecular Weight314.30 g/mol
Exact Mass313.14
IUPAC NameN-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-ylcyclohexan-1-amine
SMILESCC(NC1CCCC(C(C)C)C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H25Cl2N/c1-11(2)13-5-4-6-15(9-13)20-12(3)14-7-8-16(18)17(19)10-14/h7-8,10-13,15,20H,4-6,9H2,1-3H3
InChIKeyBRCYKZUBULCNLZ-UHFFFAOYSA-N
XLogP5.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.30
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(3,4-dichlorophenyl)ethyl]cyclohexanamine
CID 43078885
N-[1-(3,4-dichlorophenyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 43223783
N-[1-(3,4-dichlorophenyl)ethyl]oxan-4-amine
CID 43608497
N-[1-(3,4-dichlorophenyl)ethyl]thian-4-amine
CID 43394908
N-[(1R)-1-(3-bromophenyl)ethyl]-3-propan-2-ylcyclohexan-1-amine
CID 107448653
N-[1-(3,4-dichlorophenyl)ethyl]-3-methoxycyclobutan-1-amine
CID 113429583
(1R,6S)-N-[1-(3,4-dichlorophenyl)ethyl]bicyclo[4.1.0]heptan-2-amine
CID 112739956
N-[1-(3,4-dichlorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 43082206
N-[1-(4-chlorophenyl)ethyl]-3-propan-2-ylcyclobutan-1-amine
CID 103560864
3-cyclopropyl-N-[1-(4-propan-2-ylphenyl)ethyl]cyclohexan-1-amine
CID 64593706
N-[1-(3-chloro-4-fluorophenyl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 65471798
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-cyclopropylcyclohexan-1-amine
CID 81366711

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-ylcyclohexan-1-amine?
The IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-ylcyclohexan-1-amine (CID 107447869) is N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-ylcyclohexan-1-amine.
What is the SMILES notation for N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-ylcyclohexan-1-amine?
The canonical SMILES for N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-ylcyclohexan-1-amine is CC(NC1CCCC(C(C)C)C1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-ylcyclohexan-1-amine?
The InChIKey is BRCYKZUBULCNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Cl2N/c1-11(2)13-5-4-6-15(9-13)20-12(3)14-7-8-16(18)17(19)10-14/h7-8,10-13,15,20H,4-6,9H2,1-3H3.
What are the key properties of N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-ylcyclohexan-1-amine?
N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-ylcyclohexan-1-amine has a molecular weight of 314.30 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-ylcyclohexan-1-amine is sourced from PubChem (CID 107447869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).