N-[(1S)-1-(4-bromophenyl)ethyl]-4-tert-butylcycloheptan-1-amine

C19H30BrN — CID 81356835

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-4-tert-butylcycloheptan-1-amine
SMILESC[C@H](NC1CCCC(C(C)(C)C)CC1)c1ccc(Br)cc1
InChIInChI=1S/C19H30BrN/c1-14(15-8-11-17(20)12-9-15)21-18-7-5-6-16(10-13-18)19(2,3)4/h8-9,11-12,14,16,18,21H,5-7,10,13H2,1-4H3/t14-,16?,18?/m0/s1
InChIKeyRVCQDNARSUBWOJ-NXVRBGIVSA-N
MW352.36 g/mol
LogP6.09
Rot. Bonds3

About N-[(1S)-1-(4-bromophenyl)ethyl]-4-tert-butylcycloheptan-1-amine

N-[(1S)-1-(4-bromophenyl)ethyl]-4-tert-butylcycloheptan-1-amine (PubChem CID 81356835) has the molecular formula C19H30BrN and a molecular weight of 352.36 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-4-tert-butylcycloheptan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-4-tert-butylcycloheptan-1-amine
PubChem CID81356835
Molecular FormulaC19H30BrN
Molecular Weight352.36 g/mol
Exact Mass351.16
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-4-tert-butylcycloheptan-1-amine
SMILESC[C@H](NC1CCCC(C(C)(C)C)CC1)c1ccc(Br)cc1
InChIInChI=1S/C19H30BrN/c1-14(15-8-11-17(20)12-9-15)21-18-7-5-6-16(10-13-18)19(2,3)4/h8-9,11-12,14,16,18,21H,5-7,10,13H2,1-4H3/t14-,16?,18?/m0/s1
InChIKeyRVCQDNARSUBWOJ-NXVRBGIVSA-N
XLogP6.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.36
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-tert-butyl-N-[(1S)-1-(4-methylphenyl)ethyl]cyclohexan-1-amine
CID 81355631
N-[(1R)-1-(4-bromophenyl)ethyl]cyclopropanamine
CID 30110346
N-[1-(4-bromophenyl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 43730386
4-tert-butyl-N-[(1R)-1-(4-chlorophenyl)ethyl]cyclohexan-1-amine
CID 28528172
N-[1-(4-bromophenyl)ethyl]-4-methylcyclohexan-1-amine
CID 43080674
4-tert-butyl-N-[1-(3-chlorophenyl)ethyl]cycloheptan-1-amine
CID 65089853
N-[1-(4-bromophenyl)ethyl]-3-cyclopropylcyclohexan-1-amine
CID 64624415
N-[1-(4-bromophenyl)ethyl]-3-methylcyclohexan-1-amine
CID 43215999
4-tert-butyl-N-propan-2-ylcycloheptan-1-amine
CID 65090392
N-[(1S)-1-(4-bromophenyl)ethyl]-4,4-dimethylcycloheptan-1-amine
CID 81354248
3-[1-(4-bromophenyl)ethylamino]cyclohexan-1-ol
CID 43751203
N-[(1S)-1-(4-bromophenyl)ethyl]thian-4-amine
CID 81359779

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-4-tert-butylcycloheptan-1-amine?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-4-tert-butylcycloheptan-1-amine (CID 81356835) is N-[(1S)-1-(4-bromophenyl)ethyl]-4-tert-butylcycloheptan-1-amine.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-4-tert-butylcycloheptan-1-amine?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-4-tert-butylcycloheptan-1-amine is C[C@H](NC1CCCC(C(C)(C)C)CC1)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-4-tert-butylcycloheptan-1-amine?
The InChIKey is RVCQDNARSUBWOJ-NXVRBGIVSA-N. The full InChI is InChI=1S/C19H30BrN/c1-14(15-8-11-17(20)12-9-15)21-18-7-5-6-16(10-13-18)19(2,3)4/h8-9,11-12,14,16,18,21H,5-7,10,13H2,1-4H3/t14-,16?,18?/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-4-tert-butylcycloheptan-1-amine?
N-[(1S)-1-(4-bromophenyl)ethyl]-4-tert-butylcycloheptan-1-amine has a molecular weight of 352.36 g/mol, XLogP of 6.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-4-tert-butylcycloheptan-1-amine is sourced from PubChem (CID 81356835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).