1-[(2,5-dichlorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine

C17H25Cl2N — CID 65316535

IUPAC1-[(2,5-dichlorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
SMILESCC(C)C1CCCC(N)(Cc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C17H25Cl2N/c1-12(2)13-4-3-8-17(20,9-7-13)11-14-10-15(18)5-6-16(14)19/h5-6,10,12-13H,3-4,7-9,11,20H2,1-2H3
InChIKeyFONCKSMZNJBIOF-UHFFFAOYSA-N
MW314.30 g/mol
LogP5.47
Rot. Bonds3

About 1-[(2,5-dichlorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine

1-[(2,5-dichlorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine (PubChem CID 65316535) has the molecular formula C17H25Cl2N and a molecular weight of 314.30 g/mol. Its IUPAC name is 1-[(2,5-dichlorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine.

Molecular Properties

Compound Name1-[(2,5-dichlorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
PubChem CID65316535
Molecular FormulaC17H25Cl2N
Molecular Weight314.30 g/mol
Exact Mass313.14
IUPAC Name1-[(2,5-dichlorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
SMILESCC(C)C1CCCC(N)(Cc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C17H25Cl2N/c1-12(2)13-4-3-8-17(20,9-7-13)11-14-10-15(18)5-6-16(14)19/h5-6,10,12-13H,3-4,7-9,11,20H2,1-2H3
InChIKeyFONCKSMZNJBIOF-UHFFFAOYSA-N
XLogP5.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.30
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(2,5-dichlorophenyl)methyl]cyclobutan-1-amine
CID 65317862
1-[(4-chloro-2-fluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-amine
CID 107450124
4-butyl-1-[(2,5-dichlorophenyl)methyl]cyclohexan-1-amine
CID 65318007
1-[(2-methylphenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
CID 65086364
1-[(2,5-dichlorophenyl)methyl]-3,3-dimethylcyclohexan-1-amine
CID 65317057
1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
CID 65086513
3-[(2,5-dichlorophenyl)methyl]oxan-3-amine
CID 65317527
1-[(2,4-dichlorophenyl)methyl]-4-ethylcyclohexan-1-amine
CID 55186388
1-(2,3-dihydro-1H-inden-5-ylmethyl)-4-propan-2-ylcycloheptan-1-amine
CID 65086277
1-[(3-methylphenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
CID 65086856
1-[(2,4-dichlorophenyl)methyl]-3-propan-2-ylcyclohexan-1-ol
CID 107449760
1-[(2-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine
CID 63411451

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dichlorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine?
The IUPAC name of 1-[(2,5-dichlorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine (CID 65316535) is 1-[(2,5-dichlorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine.
What is the SMILES notation for 1-[(2,5-dichlorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine?
The canonical SMILES for 1-[(2,5-dichlorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine is CC(C)C1CCCC(N)(Cc2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of 1-[(2,5-dichlorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine?
The InChIKey is FONCKSMZNJBIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Cl2N/c1-12(2)13-4-3-8-17(20,9-7-13)11-14-10-15(18)5-6-16(14)19/h5-6,10,12-13H,3-4,7-9,11,20H2,1-2H3.
What are the key properties of 1-[(2,5-dichlorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine?
1-[(2,5-dichlorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine has a molecular weight of 314.30 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dichlorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine is sourced from PubChem (CID 65316535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).