4-tert-butyl-N-[1-(2-chlorophenyl)ethyl]cycloheptan-1-amine

C19H30ClN — CID 65089807

IUPAC4-tert-butyl-N-[1-(2-chlorophenyl)ethyl]cycloheptan-1-amine
SMILESCC(NC1CCCC(C(C)(C)C)CC1)c1ccccc1Cl
InChIInChI=1S/C19H30ClN/c1-14(17-10-5-6-11-18(17)20)21-16-9-7-8-15(12-13-16)19(2,3)4/h5-6,10-11,14-16,21H,7-9,12-13H2,1-4H3
InChIKeySQOXJAWQHGHZRW-UHFFFAOYSA-N
MW307.91 g/mol
LogP5.99
Rot. Bonds3

About 4-tert-butyl-N-[1-(2-chlorophenyl)ethyl]cycloheptan-1-amine

4-tert-butyl-N-[1-(2-chlorophenyl)ethyl]cycloheptan-1-amine (PubChem CID 65089807) has the molecular formula C19H30ClN and a molecular weight of 307.91 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-(2-chlorophenyl)ethyl]cycloheptan-1-amine.

Molecular Properties

Compound Name4-tert-butyl-N-[1-(2-chlorophenyl)ethyl]cycloheptan-1-amine
PubChem CID65089807
Molecular FormulaC19H30ClN
Molecular Weight307.91 g/mol
Exact Mass307.21
IUPAC Name4-tert-butyl-N-[1-(2-chlorophenyl)ethyl]cycloheptan-1-amine
SMILESCC(NC1CCCC(C(C)(C)C)CC1)c1ccccc1Cl
InChIInChI=1S/C19H30ClN/c1-14(17-10-5-6-11-18(17)20)21-16-9-7-8-15(12-13-16)19(2,3)4/h5-6,10-11,14-16,21H,7-9,12-13H2,1-4H3
InChIKeySQOXJAWQHGHZRW-UHFFFAOYSA-N
XLogP5.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.91
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-tert-butyl-N-[1-(2,4-dichlorophenyl)ethyl]cyclohexan-1-amine
CID 60663519
4-tert-butyl-N-[1-(3-chlorophenyl)ethyl]cycloheptan-1-amine
CID 65089853
N-[(1S)-1-(2-chlorophenyl)ethyl]oxepan-4-amine
CID 81377433
N-[(1R)-1-(2-chlorophenyl)ethyl]-4-propylcyclohexan-1-amine
CID 29040454
N-[1-(2-chlorophenyl)ethyl]thian-3-amine
CID 62873606
N-[1-(2-chlorophenyl)ethyl]-4-propylcyclohexan-1-amine
CID 43079434
4-tert-butyl-N-[(1R)-1-(4-chlorophenyl)ethyl]cyclohexan-1-amine
CID 28528172
N-[(1R)-1-(2-chlorophenyl)ethyl]thian-4-amine
CID 81376998
N-[1-(2-chlorophenyl)ethyl]oxan-4-amine
CID 43608488
N-[1-(2-chlorophenyl)ethyl]spiro[4.5]decan-8-amine
CID 114817141
N-[(1S)-1-(4-bromophenyl)ethyl]-4-tert-butylcycloheptan-1-amine
CID 81356835
N-[1-(2-chlorophenyl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 65471035

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-(2-chlorophenyl)ethyl]cycloheptan-1-amine?
The IUPAC name of 4-tert-butyl-N-[1-(2-chlorophenyl)ethyl]cycloheptan-1-amine (CID 65089807) is 4-tert-butyl-N-[1-(2-chlorophenyl)ethyl]cycloheptan-1-amine.
What is the SMILES notation for 4-tert-butyl-N-[1-(2-chlorophenyl)ethyl]cycloheptan-1-amine?
The canonical SMILES for 4-tert-butyl-N-[1-(2-chlorophenyl)ethyl]cycloheptan-1-amine is CC(NC1CCCC(C(C)(C)C)CC1)c1ccccc1Cl.
What is the InChIKey of 4-tert-butyl-N-[1-(2-chlorophenyl)ethyl]cycloheptan-1-amine?
The InChIKey is SQOXJAWQHGHZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN/c1-14(17-10-5-6-11-18(17)20)21-16-9-7-8-15(12-13-16)19(2,3)4/h5-6,10-11,14-16,21H,7-9,12-13H2,1-4H3.
What are the key properties of 4-tert-butyl-N-[1-(2-chlorophenyl)ethyl]cycloheptan-1-amine?
4-tert-butyl-N-[1-(2-chlorophenyl)ethyl]cycloheptan-1-amine has a molecular weight of 307.91 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-(2-chlorophenyl)ethyl]cycloheptan-1-amine is sourced from PubChem (CID 65089807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).