tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate

C12H17ClN2O2 — CID 22467470

IUPACtert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CN)c(Cl)c1
InChIInChI=1S/C12H17ClN2O2/c1-12(2,3)17-11(16)15-9-5-4-8(7-14)10(13)6-9/h4-6H,7,14H2,1-3H3,(H,15,16)
InChIKeyMPEUIPBNIYIPHG-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.15
Rot. Bonds2

About tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate

tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate (PubChem CID 22467470) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate
PubChem CID22467470
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Nametert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CN)c(Cl)c1
InChIInChI=1S/C12H17ClN2O2/c1-12(2,3)17-11(16)15-9-5-4-8(7-14)10(13)6-9/h4-6H,7,14H2,1-3H3,(H,15,16)
InChIKeyMPEUIPBNIYIPHG-UHFFFAOYSA-N
XLogP3.15
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(Z)-2-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-1,3-dimethoxy-3-oxoprop-1-en-1-olate
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tert-butyl N-(3-chloro-4-iodophenyl)carbamate;3-chloro-4-iodoaniline
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2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
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[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate
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tert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate
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tert-butyl N-[4-chloro-3-(diethylcarbamoyl)phenyl]carbamate
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tert-butyl 4-(aminomethyl)-3-chlorobenzoate;3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
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tert-butyl N-[3-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-4-chlorophenyl]carbamate
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tert-butyl N-[3-(hydroxymethyl)-4-methylphenyl]carbamate
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tert-butyl N-[2-(aminomethyl)-1H-indol-5-yl]carbamate
CID 83825817

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate (CID 22467470) is tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CN)c(Cl)c1.
What is the InChIKey of tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate?
The InChIKey is MPEUIPBNIYIPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-12(2,3)17-11(16)15-9-5-4-8(7-14)10(13)6-9/h4-6H,7,14H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate?
tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate has a molecular weight of 256.73 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate is sourced from PubChem (CID 22467470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).