N-[(4-isocyanophenyl)methyl]-N-methylbutan-1-amine

C13H18N2 — CID 21029645

IUPACN-[(4-isocyanophenyl)methyl]-N-methylbutan-1-amine
SMILES[C-]#[N+]c1ccc(CN(C)CCCC)cc1
InChIInChI=1S/C13H18N2/c1-4-5-10-15(3)11-12-6-8-13(14-2)9-7-12/h6-9H,4-5,10-11H2,1,3H3
InChIKeyYHDSQCZIQQADCJ-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.47
Rot. Bonds5

About N-[(4-isocyanophenyl)methyl]-N-methylbutan-1-amine

N-[(4-isocyanophenyl)methyl]-N-methylbutan-1-amine (PubChem CID 21029645) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is N-[(4-isocyanophenyl)methyl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[(4-isocyanophenyl)methyl]-N-methylbutan-1-amine
PubChem CID21029645
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC NameN-[(4-isocyanophenyl)methyl]-N-methylbutan-1-amine
SMILES[C-]#[N+]c1ccc(CN(C)CCCC)cc1
InChIInChI=1S/C13H18N2/c1-4-5-10-15(3)11-12-6-8-13(14-2)9-7-12/h6-9H,4-5,10-11H2,1,3H3
InChIKeyYHDSQCZIQQADCJ-UHFFFAOYSA-N
XLogP3.47
TPSA7.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[(4-trimethylsilylphenyl)methyl]butan-1-amine
CID 103438251
N-methyl-N-[[4-[[methyl(propyl)amino]methyl]phenyl]methyl]propan-1-amine
CID 138737865
3-[4-[[butyl(methyl)amino]methyl]phenyl]propanoic acid
CID 84758649
N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-N-methylbutan-1-amine
CID 105346574
N-[[4-[2-(tert-butylamino)ethyl]phenyl]methyl]-N-methylbutan-1-amine
CID 105346572
N-butyl-N,N'-dimethyl-N'-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]ethane-1,2-diamine
CID 169214911
N,N'-dimethyl-N'-[(4-propylphenyl)methyl]propane-1,3-diamine
CID 115197894
5-[methyl-[(4-propylphenyl)methyl]amino]pentan-2-one
CID 115236578
ethane;N-[(4-ethoxyphenyl)methyl]-N-methylheptan-1-amine
CID 156653185
butane;N,N,N'-trimethyl-N'-[(4-methylphenyl)methyl]ethane-1,2-diamine
CID 145315457
N'-[(4-aminophenyl)methyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 23507168
3-chloro-N-[(4-ethylphenyl)methyl]-N-methylpropan-1-amine
CID 115215688

Frequently Asked Questions

What is the IUPAC name of N-[(4-isocyanophenyl)methyl]-N-methylbutan-1-amine?
The IUPAC name of N-[(4-isocyanophenyl)methyl]-N-methylbutan-1-amine (CID 21029645) is N-[(4-isocyanophenyl)methyl]-N-methylbutan-1-amine.
What is the SMILES notation for N-[(4-isocyanophenyl)methyl]-N-methylbutan-1-amine?
The canonical SMILES for N-[(4-isocyanophenyl)methyl]-N-methylbutan-1-amine is [C-]#[N+]c1ccc(CN(C)CCCC)cc1.
What is the InChIKey of N-[(4-isocyanophenyl)methyl]-N-methylbutan-1-amine?
The InChIKey is YHDSQCZIQQADCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-4-5-10-15(3)11-12-6-8-13(14-2)9-7-12/h6-9H,4-5,10-11H2,1,3H3.
What are the key properties of N-[(4-isocyanophenyl)methyl]-N-methylbutan-1-amine?
N-[(4-isocyanophenyl)methyl]-N-methylbutan-1-amine has a molecular weight of 202.30 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-isocyanophenyl)methyl]-N-methylbutan-1-amine is sourced from PubChem (CID 21029645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).