N-(isoquinolin-5-ylmethyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine

C18H27N3 — CID 62823909

IUPACN-(isoquinolin-5-ylmethyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
SMILESCC(C)N(C)CCCCNCc1cccc2cnccc12
InChIInChI=1S/C18H27N3/c1-15(2)21(3)12-5-4-10-19-13-16-7-6-8-17-14-20-11-9-18(16)17/h6-9,11,14-15,19H,4-5,10,12-13H2,1-3H3
InChIKeyNYQOPAFSEJBIGH-UHFFFAOYSA-N
MW285.44 g/mol
LogP3.44
Rot. Bonds8

About N-(isoquinolin-5-ylmethyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine

N-(isoquinolin-5-ylmethyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine (PubChem CID 62823909) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is N-(isoquinolin-5-ylmethyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine.

Molecular Properties

Compound NameN-(isoquinolin-5-ylmethyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
PubChem CID62823909
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC NameN-(isoquinolin-5-ylmethyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
SMILESCC(C)N(C)CCCCNCc1cccc2cnccc12
InChIInChI=1S/C18H27N3/c1-15(2)21(3)12-5-4-10-19-13-16-7-6-8-17-14-20-11-9-18(16)17/h6-9,11,14-15,19H,4-5,10,12-13H2,1-3H3
InChIKeyNYQOPAFSEJBIGH-UHFFFAOYSA-N
XLogP3.44
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(isoquinolin-5-ylmethyl)-5-methylsulfanylpentan-1-amine
CID 104923096
N-[(3-chloro-4-pyridinyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106045751
2-butoxy-N-(isoquinolin-5-ylmethyl)ethanamine
CID 62824958
1-N-(isoquinolin-5-ylmethyl)-2-N,2-N,4-trimethylpentane-1,2-diamine
CID 62824247
3-(cyclopropylmethoxy)-N-(isoquinolin-5-ylmethyl)propan-1-amine
CID 62823710
ethyl 4-(isoquinolin-5-ylmethylamino)butanoate
CID 64580463
2-methyl-6-[[4-[methyl(propan-2-yl)amino]butylamino]methyl]phenol
CID 112554384
N-(3-isoquinolin-5-ylpropyl)-2-methylpropan-1-amine
CID 64505408
N'-methyl-N'-propan-2-yl-N-(pyrazin-2-ylmethyl)butane-1,4-diamine
CID 62762910
3-[[4-[methyl(propan-2-yl)amino]butylamino]methyl]pyridine-2-carbonitrile
CID 62893892
N-[(2,3-dimethylphenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103614549
N-[(2-ethylphenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106040849

Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-5-ylmethyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
The IUPAC name of N-(isoquinolin-5-ylmethyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine (CID 62823909) is N-(isoquinolin-5-ylmethyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine.
What is the SMILES notation for N-(isoquinolin-5-ylmethyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
The canonical SMILES for N-(isoquinolin-5-ylmethyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine is CC(C)N(C)CCCCNCc1cccc2cnccc12.
What is the InChIKey of N-(isoquinolin-5-ylmethyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
The InChIKey is NYQOPAFSEJBIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-15(2)21(3)12-5-4-10-19-13-16-7-6-8-17-14-20-11-9-18(16)17/h6-9,11,14-15,19H,4-5,10,12-13H2,1-3H3.
What are the key properties of N-(isoquinolin-5-ylmethyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
N-(isoquinolin-5-ylmethyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine has a molecular weight of 285.44 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(isoquinolin-5-ylmethyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine is sourced from PubChem (CID 62823909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).