N-[(2,5-dibromophenyl)-(4-ethylcyclohexyl)methyl]propan-1-amine

C18H27Br2N — CID 104990870

IUPACN-[(2,5-dibromophenyl)-(4-ethylcyclohexyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)ccc1Br)C1CCC(CC)CC1
InChIInChI=1S/C18H27Br2N/c1-3-11-21-18(14-7-5-13(4-2)6-8-14)16-12-15(19)9-10-17(16)20/h9-10,12-14,18,21H,3-8,11H2,1-2H3
InChIKeyWKYRUTPNVSIAQW-UHFFFAOYSA-N
MW417.23 g/mol
LogP6.47
Rot. Bonds6

About N-[(2,5-dibromophenyl)-(4-ethylcyclohexyl)methyl]propan-1-amine

N-[(2,5-dibromophenyl)-(4-ethylcyclohexyl)methyl]propan-1-amine (PubChem CID 104990870) has the molecular formula C18H27Br2N and a molecular weight of 417.23 g/mol. Its IUPAC name is N-[(2,5-dibromophenyl)-(4-ethylcyclohexyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,5-dibromophenyl)-(4-ethylcyclohexyl)methyl]propan-1-amine
PubChem CID104990870
Molecular FormulaC18H27Br2N
Molecular Weight417.23 g/mol
Exact Mass415.05
IUPAC NameN-[(2,5-dibromophenyl)-(4-ethylcyclohexyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)ccc1Br)C1CCC(CC)CC1
InChIInChI=1S/C18H27Br2N/c1-3-11-21-18(14-7-5-13(4-2)6-8-14)16-12-15(19)9-10-17(16)20/h9-10,12-14,18,21H,3-8,11H2,1-2H3
InChIKeyWKYRUTPNVSIAQW-UHFFFAOYSA-N
XLogP6.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.23
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[cyclopropyl-(2,4-dibromophenyl)methyl]propan-1-amine
CID 107946084
N-[(4,5-dibromothiophen-2-yl)-(4-ethylcyclohexyl)methyl]propan-1-amine
CID 104990742
N-[(3-bromo-5-methylphenyl)-(4-ethylcyclohexyl)methyl]propan-1-amine
CID 104990900
N-[cyclopropyl-(2,5-dibromo-4-methylphenyl)methyl]propan-1-amine
CID 81474265
N-[(5-bromo-2-methoxyphenyl)-cyclobutylmethyl]propan-1-amine
CID 43493938
N-[(5-bromothiophen-3-yl)-(4-ethylcyclohexyl)methyl]propan-1-amine
CID 105155352
N-[2-cyclopropyl-1-(2,4-dibromophenyl)ethyl]propan-1-amine
CID 107945969
N-[(4-bromo-2-fluorophenyl)-cyclohexylmethyl]propan-1-amine
CID 114906699
N-[(3,6-dimethylpyridazin-4-yl)-(4-ethylcyclohexyl)methyl]propan-1-amine
CID 105155357
N-[(4-bromo-2-fluorophenyl)-(3-ethylcyclohexyl)methyl]propan-1-amine
CID 114906767
N-[(4-bromo-3-methylphenyl)-(4-methylcyclohexyl)methyl]propan-1-amine
CID 104987951
N-[(2,6-dimethyl-4-pyridinyl)-(4-ethylcyclohexyl)methyl]propan-1-amine
CID 107504016

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dibromophenyl)-(4-ethylcyclohexyl)methyl]propan-1-amine?
The IUPAC name of N-[(2,5-dibromophenyl)-(4-ethylcyclohexyl)methyl]propan-1-amine (CID 104990870) is N-[(2,5-dibromophenyl)-(4-ethylcyclohexyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2,5-dibromophenyl)-(4-ethylcyclohexyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2,5-dibromophenyl)-(4-ethylcyclohexyl)methyl]propan-1-amine is CCCNC(c1cc(Br)ccc1Br)C1CCC(CC)CC1.
What is the InChIKey of N-[(2,5-dibromophenyl)-(4-ethylcyclohexyl)methyl]propan-1-amine?
The InChIKey is WKYRUTPNVSIAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27Br2N/c1-3-11-21-18(14-7-5-13(4-2)6-8-14)16-12-15(19)9-10-17(16)20/h9-10,12-14,18,21H,3-8,11H2,1-2H3.
What are the key properties of N-[(2,5-dibromophenyl)-(4-ethylcyclohexyl)methyl]propan-1-amine?
N-[(2,5-dibromophenyl)-(4-ethylcyclohexyl)methyl]propan-1-amine has a molecular weight of 417.23 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dibromophenyl)-(4-ethylcyclohexyl)methyl]propan-1-amine is sourced from PubChem (CID 104990870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).