N-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methyl]cyclohexanamine

C21H26BrNO — CID 171919480

IUPACN-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methyl]cyclohexanamine
SMILESCc1cc(Br)cc(CNC2CCCCC2)c1OCc1ccccc1
InChIInChI=1S/C21H26BrNO/c1-16-12-19(22)13-18(14-23-20-10-6-3-7-11-20)21(16)24-15-17-8-4-2-5-9-17/h2,4-5,8-9,12-13,20,23H,3,6-7,10-11,14-15H2,1H3
InChIKeyIAPOGBACAJTZIS-UHFFFAOYSA-N
MW388.35 g/mol
LogP5.76
Rot. Bonds6

About N-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methyl]cyclohexanamine

N-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methyl]cyclohexanamine (PubChem CID 171919480) has the molecular formula C21H26BrNO and a molecular weight of 388.35 g/mol. Its IUPAC name is N-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methyl]cyclohexanamine.

Molecular Properties

Compound NameN-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methyl]cyclohexanamine
PubChem CID171919480
Molecular FormulaC21H26BrNO
Molecular Weight388.35 g/mol
Exact Mass387.12
IUPAC NameN-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methyl]cyclohexanamine
SMILESCc1cc(Br)cc(CNC2CCCCC2)c1OCc1ccccc1
InChIInChI=1S/C21H26BrNO/c1-16-12-19(22)13-18(14-23-20-10-6-3-7-11-20)21(16)24-15-17-8-4-2-5-9-17/h2,4-5,8-9,12-13,20,23H,3,6-7,10-11,14-15H2,1H3
InChIKeyIAPOGBACAJTZIS-UHFFFAOYSA-N
XLogP5.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.35
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]cyclohexanamine
CID 17156891
N-[[5-bromo-3-methyl-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 115961576
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cycloheptanamine
CID 4720524
tert-butyl 3-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methylamino]piperidine-1-carboxylate
CID 171919483
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 17331537
N-[(3-methyl-2-phenylmethoxyphenyl)methyl]cyclopropanamine
CID 112609978
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]cyclohexanamine
CID 35698068
N-[(5-bromo-3-methyl-2-propoxyphenyl)methyl]cyclopropanamine
CID 112620448
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]cycloheptanamine
CID 35698685
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]cycloheptanamine;hydrochloride
CID 17158349
N-[(5-bromo-3-methyl-2-prop-2-enoxyphenyl)methyl]cyclopropanamine
CID 112620424
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]cyclooctanamine
CID 66532208

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methyl]cyclohexanamine?
The IUPAC name of N-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methyl]cyclohexanamine (CID 171919480) is N-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methyl]cyclohexanamine.
What is the SMILES notation for N-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methyl]cyclohexanamine?
The canonical SMILES for N-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methyl]cyclohexanamine is Cc1cc(Br)cc(CNC2CCCCC2)c1OCc1ccccc1.
What is the InChIKey of N-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methyl]cyclohexanamine?
The InChIKey is IAPOGBACAJTZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO/c1-16-12-19(22)13-18(14-23-20-10-6-3-7-11-20)21(16)24-15-17-8-4-2-5-9-17/h2,4-5,8-9,12-13,20,23H,3,6-7,10-11,14-15H2,1H3.
What are the key properties of N-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methyl]cyclohexanamine?
N-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methyl]cyclohexanamine has a molecular weight of 388.35 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methyl]cyclohexanamine is sourced from PubChem (CID 171919480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).