N'-[2-(aminomethyl)-5-methylphenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine

C16H29N3 — CID 55057011

IUPACN'-[2-(aminomethyl)-5-methylphenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
SMILESCc1ccc(CN)c(N(CCN(C)C)CC(C)C)c1
InChIInChI=1S/C16H29N3/c1-13(2)12-19(9-8-18(4)5)16-10-14(3)6-7-15(16)11-17/h6-7,10,13H,8-9,11-12,17H2,1-5H3
InChIKeyPFMMOCCMJKPMLE-UHFFFAOYSA-N
MW263.43 g/mol
LogP2.48
Rot. Bonds7

About N'-[2-(aminomethyl)-5-methylphenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine

N'-[2-(aminomethyl)-5-methylphenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine (PubChem CID 55057011) has the molecular formula C16H29N3 and a molecular weight of 263.43 g/mol. Its IUPAC name is N'-[2-(aminomethyl)-5-methylphenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(aminomethyl)-5-methylphenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
PubChem CID55057011
Molecular FormulaC16H29N3
Molecular Weight263.43 g/mol
Exact Mass263.24
IUPAC NameN'-[2-(aminomethyl)-5-methylphenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
SMILESCc1ccc(CN)c(N(CCN(C)C)CC(C)C)c1
InChIInChI=1S/C16H29N3/c1-13(2)12-19(9-8-18(4)5)16-10-14(3)6-7-15(16)11-17/h6-7,10,13H,8-9,11-12,17H2,1-5H3
InChIKeyPFMMOCCMJKPMLE-UHFFFAOYSA-N
XLogP2.48
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-N-(2-methoxyethyl)-5-methyl-N-(2-methylpropyl)aniline
CID 62308997
2-(aminomethyl)-N,N-dibutyl-5-methylaniline
CID 55057054
N'-[3-(aminomethyl)-2,6-dimethyl-4-pyridinyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 81051177
2-(aminomethyl)-N,5-dimethyl-N-(2-propan-2-yloxyethyl)aniline
CID 81052636
N'-[4-(aminomethyl)-5-chloro-2-pyridinyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 114925738
N'-[4-(aminomethyl)-2-pyridinyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 55006973
2-(aminomethyl)-N,5-dimethyl-N-(1-thiophen-2-ylethyl)aniline
CID 62308654
2-(aminomethyl)-N-[1-(2-fluorophenyl)ethyl]-N,5-dimethylaniline
CID 62980338
N'-[2-(1-aminopropyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 115995090
2-[2-(aminomethyl)-5-methyl-N-pentan-3-ylanilino]ethanol
CID 62307448
N'-(4-bromo-2-nitrophenyl)-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 63462031
4-chloro-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine
CID 66077630

Frequently Asked Questions

What is the IUPAC name of N'-[2-(aminomethyl)-5-methylphenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine?
The IUPAC name of N'-[2-(aminomethyl)-5-methylphenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine (CID 55057011) is N'-[2-(aminomethyl)-5-methylphenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[2-(aminomethyl)-5-methylphenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine?
The canonical SMILES for N'-[2-(aminomethyl)-5-methylphenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine is Cc1ccc(CN)c(N(CCN(C)C)CC(C)C)c1.
What is the InChIKey of N'-[2-(aminomethyl)-5-methylphenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine?
The InChIKey is PFMMOCCMJKPMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3/c1-13(2)12-19(9-8-18(4)5)16-10-14(3)6-7-15(16)11-17/h6-7,10,13H,8-9,11-12,17H2,1-5H3.
What are the key properties of N'-[2-(aminomethyl)-5-methylphenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine?
N'-[2-(aminomethyl)-5-methylphenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine has a molecular weight of 263.43 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(aminomethyl)-5-methylphenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine is sourced from PubChem (CID 55057011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).