N-[(3-bromothiophen-2-yl)methyl]-1-(4-chlorocyclohexyl)methanamine

C12H17BrClNS — CID 106123711

IUPACN-[(3-bromothiophen-2-yl)methyl]-1-(4-chlorocyclohexyl)methanamine
SMILESClC1CCC(CNCc2sccc2Br)CC1
InChIInChI=1S/C12H17BrClNS/c13-11-5-6-16-12(11)8-15-7-9-1-3-10(14)4-2-9/h5-6,9-10,15H,1-4,7-8H2
InChIKeyLNGFWKYQLVWPHZ-UHFFFAOYSA-N
MW322.70 g/mol
LogP4.40
Rot. Bonds4

About N-[(3-bromothiophen-2-yl)methyl]-1-(4-chlorocyclohexyl)methanamine

N-[(3-bromothiophen-2-yl)methyl]-1-(4-chlorocyclohexyl)methanamine (PubChem CID 106123711) has the molecular formula C12H17BrClNS and a molecular weight of 322.70 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-1-(4-chlorocyclohexyl)methanamine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-1-(4-chlorocyclohexyl)methanamine
PubChem CID106123711
Molecular FormulaC12H17BrClNS
Molecular Weight322.70 g/mol
Exact Mass321.00
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-1-(4-chlorocyclohexyl)methanamine
SMILESClC1CCC(CNCc2sccc2Br)CC1
InChIInChI=1S/C12H17BrClNS/c13-11-5-6-16-12(11)8-15-7-9-1-3-10(14)4-2-9/h5-6,9-10,15H,1-4,7-8H2
InChIKeyLNGFWKYQLVWPHZ-UHFFFAOYSA-N
XLogP4.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.70
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromothiophen-2-yl)methyl]-1-(3,3-difluorocyclohexyl)methanamine
CID 114223869
N-[(4-bromophenyl)methyl]-1-(4-chlorocyclohexyl)methanamine
CID 106123141
4-[[(3-bromothiophen-2-yl)methylamino]methyl]-1-cyclopropylpyrrolidin-2-one
CID 154743790
N-[2-[(cyclopropylmethylamino)methyl]thiophen-3-yl]acetamide
CID 66384880
3-amino-N-[(3-bromothiophen-2-yl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119759833
4-[[(3-bromothiophen-2-yl)methylamino]methyl]-2,3,3-trimethylcyclohexan-1-amine
CID 102627967
N-[(3-bromothiophen-2-yl)methyl]cyclooctanamine
CID 63488961
N-[(3-bromothiophen-2-yl)methyl]azetidine-2-carboxamide
CID 131165790
2-[(3-bromothiophen-2-yl)methylamino]-2-cyclopropylacetic acid
CID 62697507
N-[(3-bromothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 62639959
N-[(3-bromothiophen-2-yl)methyl]thian-4-amine
CID 78943460
(3S)-N-[(3-bromothiophen-2-yl)methyl]piperidine-3-carboxamide
CID 81134006

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-1-(4-chlorocyclohexyl)methanamine?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-1-(4-chlorocyclohexyl)methanamine (CID 106123711) is N-[(3-bromothiophen-2-yl)methyl]-1-(4-chlorocyclohexyl)methanamine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-1-(4-chlorocyclohexyl)methanamine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-1-(4-chlorocyclohexyl)methanamine is ClC1CCC(CNCc2sccc2Br)CC1.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-1-(4-chlorocyclohexyl)methanamine?
The InChIKey is LNGFWKYQLVWPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNS/c13-11-5-6-16-12(11)8-15-7-9-1-3-10(14)4-2-9/h5-6,9-10,15H,1-4,7-8H2.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-1-(4-chlorocyclohexyl)methanamine?
N-[(3-bromothiophen-2-yl)methyl]-1-(4-chlorocyclohexyl)methanamine has a molecular weight of 322.70 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-1-(4-chlorocyclohexyl)methanamine is sourced from PubChem (CID 106123711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).