(4-bromophenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate

C15H20BrNO2 — CID 82824431

IUPAC(4-bromophenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate
SMILESNCC1CCC(C(=O)OCc2ccc(Br)cc2)CC1
InChIInChI=1S/C15H20BrNO2/c16-14-7-3-12(4-8-14)10-19-15(18)13-5-1-11(9-17)2-6-13/h3-4,7-8,11,13H,1-2,5-6,9-10,17H2
InChIKeySRYFEUJJKOJPJS-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.26
Rot. Bonds4

About (4-bromophenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate

(4-bromophenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate (PubChem CID 82824431) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is (4-bromophenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate
PubChem CID82824431
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name(4-bromophenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate
SMILESNCC1CCC(C(=O)OCc2ccc(Br)cc2)CC1
InChIInChI=1S/C15H20BrNO2/c16-14-7-3-12(4-8-14)10-19-15(18)13-5-1-11(9-17)2-6-13/h3-4,7-8,11,13H,1-2,5-6,9-10,17H2
InChIKeySRYFEUJJKOJPJS-UHFFFAOYSA-N
XLogP3.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromophenyl)methyl 5-(aminomethyl)oxolane-2-carboxylate
CID 82824763
(3-methoxyphenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 79525224
cyclopentylmethyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 79525664
(2-chlorophenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 79525379
[4-(aminomethyl)cyclohexanecarbonyl]oxymethyl 4-(aminomethyl)benzoate;hydrochloride
CID 45262301
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
(4-bromophenyl)methyl hydrogen carbonate
CID 21123816
1-[4-(aminomethyl)cyclohexyl]-2-(4-bromo-2-fluorophenyl)ethanone
CID 116592499
benzyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
CID 18327536
1-[4-(aminomethyl)cyclohexyl]-2-(5-bromo-2-fluorophenyl)ethanone
CID 116592532
4-(aminomethyl)-N-[2-(4-bromophenyl)propan-2-yl]cyclohexane-1-carboxamide
CID 79511570
(4-ethenylphenyl)methyl cyclopentanecarboxylate
CID 175015138

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate?
The IUPAC name of (4-bromophenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate (CID 82824431) is (4-bromophenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-bromophenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-bromophenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate is NCC1CCC(C(=O)OCc2ccc(Br)cc2)CC1.
What is the InChIKey of (4-bromophenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate?
The InChIKey is SRYFEUJJKOJPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c16-14-7-3-12(4-8-14)10-19-15(18)13-5-1-11(9-17)2-6-13/h3-4,7-8,11,13H,1-2,5-6,9-10,17H2.
What are the key properties of (4-bromophenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate?
(4-bromophenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate has a molecular weight of 326.23 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 82824431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).