N'-[2-[(tert-butylamino)methyl]-3-chlorophenyl]-N,N,N'-trimethylpropane-1,3-diamine

C17H30ClN3 — CID 63698868

IUPACN'-[2-[(tert-butylamino)methyl]-3-chlorophenyl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCN(C)CCCN(C)c1cccc(Cl)c1CNC(C)(C)C
InChIInChI=1S/C17H30ClN3/c1-17(2,3)19-13-14-15(18)9-7-10-16(14)21(6)12-8-11-20(4)5/h7,9-10,19H,8,11-13H2,1-6H3
InChIKeyMTBKHVLOEAEZGB-UHFFFAOYSA-N
MW311.90 g/mol
LogP3.62
Rot. Bonds7

About N'-[2-[(tert-butylamino)methyl]-3-chlorophenyl]-N,N,N'-trimethylpropane-1,3-diamine

N'-[2-[(tert-butylamino)methyl]-3-chlorophenyl]-N,N,N'-trimethylpropane-1,3-diamine (PubChem CID 63698868) has the molecular formula C17H30ClN3 and a molecular weight of 311.90 g/mol. Its IUPAC name is N'-[2-[(tert-butylamino)methyl]-3-chlorophenyl]-N,N,N'-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-[(tert-butylamino)methyl]-3-chlorophenyl]-N,N,N'-trimethylpropane-1,3-diamine
PubChem CID63698868
Molecular FormulaC17H30ClN3
Molecular Weight311.90 g/mol
Exact Mass311.21
IUPAC NameN'-[2-[(tert-butylamino)methyl]-3-chlorophenyl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCN(C)CCCN(C)c1cccc(Cl)c1CNC(C)(C)C
InChIInChI=1S/C17H30ClN3/c1-17(2,3)19-13-14-15(18)9-7-10-16(14)21(6)12-8-11-20(4)5/h7,9-10,19H,8,11-13H2,1-6H3
InChIKeyMTBKHVLOEAEZGB-UHFFFAOYSA-N
XLogP3.62
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.90
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(tert-butylamino)methyl]-3-chloro-N-methylanilino]-N,N-dimethylacetamide
CID 63060390
2-[(tert-butylamino)methyl]-3-chloro-N-cyclopentyl-N-methylaniline
CID 63552442
N'-[6-[(tert-butylamino)methyl]-5-chloro-2-pyridinyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63699864
2-[(tert-butylamino)methyl]-3-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 115986284
N-[(2-butoxy-6-chlorophenyl)methyl]-2-methylpropan-2-amine
CID 113276749
N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63699739
N'-[4-[(tert-butylamino)methyl]-3-pyridinyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 105073949
2-[(tert-butylamino)methyl]-3-chloro-N-(cyclopropylmethyl)-N-propan-2-ylaniline
CID 63551010
2-[2-[(tert-butylamino)methyl]-3-chloro-N-propan-2-ylanilino]acetamide
CID 63072064
5-[3-chloro-2-(hydroxymethyl)-N-methylanilino]pentan-1-ol
CID 107200860
3-chloro-N-methyl-2-(methylaminomethyl)-N-(2-phenylethyl)aniline
CID 65488208
3-[2-[(tert-butylamino)methyl]-3-chlorophenoxy]propanamide
CID 114319843

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(tert-butylamino)methyl]-3-chlorophenyl]-N,N,N'-trimethylpropane-1,3-diamine?
The IUPAC name of N'-[2-[(tert-butylamino)methyl]-3-chlorophenyl]-N,N,N'-trimethylpropane-1,3-diamine (CID 63698868) is N'-[2-[(tert-butylamino)methyl]-3-chlorophenyl]-N,N,N'-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[2-[(tert-butylamino)methyl]-3-chlorophenyl]-N,N,N'-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-[2-[(tert-butylamino)methyl]-3-chlorophenyl]-N,N,N'-trimethylpropane-1,3-diamine is CN(C)CCCN(C)c1cccc(Cl)c1CNC(C)(C)C.
What is the InChIKey of N'-[2-[(tert-butylamino)methyl]-3-chlorophenyl]-N,N,N'-trimethylpropane-1,3-diamine?
The InChIKey is MTBKHVLOEAEZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30ClN3/c1-17(2,3)19-13-14-15(18)9-7-10-16(14)21(6)12-8-11-20(4)5/h7,9-10,19H,8,11-13H2,1-6H3.
What are the key properties of N'-[2-[(tert-butylamino)methyl]-3-chlorophenyl]-N,N,N'-trimethylpropane-1,3-diamine?
N'-[2-[(tert-butylamino)methyl]-3-chlorophenyl]-N,N,N'-trimethylpropane-1,3-diamine has a molecular weight of 311.90 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(tert-butylamino)methyl]-3-chlorophenyl]-N,N,N'-trimethylpropane-1,3-diamine is sourced from PubChem (CID 63698868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).