2-[[4-amino-5-[cyanomethyl(methyl)amino]-3-[[cyanomethyl(methyl)amino]methyl]pentyl]-methylamino]acetonitrile

C15H27N7 — CID 122628368

IUPAC2-[[4-amino-5-[cyanomethyl(methyl)amino]-3-[[cyanomethyl(methyl)amino]methyl]pentyl]-methylamino]acetonitrile
SMILESCN(CC#N)CCC(CN(C)CC#N)C(N)CN(C)CC#N
InChIInChI=1S/C15H27N7/c1-20(9-5-16)8-4-14(12-21(2)10-6-17)15(19)13-22(3)11-7-18/h14-15H,4,8-13,19H2,1-3H3
InChIKeyGRXJHZWXJPQTGR-UHFFFAOYSA-N
MW305.43 g/mol
LogP-0.31
Rot. Bonds11

About 2-[[4-amino-5-[cyanomethyl(methyl)amino]-3-[[cyanomethyl(methyl)amino]methyl]pentyl]-methylamino]acetonitrile

2-[[4-amino-5-[cyanomethyl(methyl)amino]-3-[[cyanomethyl(methyl)amino]methyl]pentyl]-methylamino]acetonitrile (PubChem CID 122628368) has the molecular formula C15H27N7 and a molecular weight of 305.43 g/mol. Its IUPAC name is 2-[[4-amino-5-[cyanomethyl(methyl)amino]-3-[[cyanomethyl(methyl)amino]methyl]pentyl]-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[[4-amino-5-[cyanomethyl(methyl)amino]-3-[[cyanomethyl(methyl)amino]methyl]pentyl]-methylamino]acetonitrile
PubChem CID122628368
Molecular FormulaC15H27N7
Molecular Weight305.43 g/mol
Exact Mass305.23
IUPAC Name2-[[4-amino-5-[cyanomethyl(methyl)amino]-3-[[cyanomethyl(methyl)amino]methyl]pentyl]-methylamino]acetonitrile
SMILESCN(CC#N)CCC(CN(C)CC#N)C(N)CN(C)CC#N
InChIInChI=1S/C15H27N7/c1-20(9-5-16)8-4-14(12-21(2)10-6-17)15(19)13-22(3)11-7-18/h14-15H,4,8-13,19H2,1-3H3
InChIKeyGRXJHZWXJPQTGR-UHFFFAOYSA-N
XLogP-0.31
TPSA107.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-aminohexyl(methyl)amino]acetonitrile
CID 130305362
methanamine;2-[methyl(propyl)amino]acetonitrile
CID 91183565
1-N,5-N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-1-N,5-N-di(propan-2-yl)pentane-1,2,5-triamine
CID 122628336
2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile
CID 63900671
3-(diethylaminomethyl)-1-N,1-N,5-N,5-N-tetraethylpentane-1,2,5-triamine
CID 122628361
2-[cyanomethyl(methyl)amino]-N-propan-2-ylacetamide
CID 60677035
(2R)-1-N-[(2R)-2-amino-3-methylbutyl]-1-N,3-dimethylbutane-1,2-diamine
CID 102246344
3-[[2-(bromomethyl)-3-methylbutyl]-methylamino]propanenitrile
CID 65011723
2-[2-(3-methoxypropoxy)ethyl-methylamino]acetonitrile
CID 103909902
4-[methyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanenitrile
CID 63028721
2-[cyanomethyl-[(2R)-2-hydroxypropyl]amino]acetonitrile
CID 106932699
3-[methyl(4-methylpentyl)amino]propanenitrile
CID 83156286

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[cyanomethyl(methyl)amino]-3-[[cyanomethyl(methyl)amino]methyl]pentyl]-methylamino]acetonitrile?
The IUPAC name of 2-[[4-amino-5-[cyanomethyl(methyl)amino]-3-[[cyanomethyl(methyl)amino]methyl]pentyl]-methylamino]acetonitrile (CID 122628368) is 2-[[4-amino-5-[cyanomethyl(methyl)amino]-3-[[cyanomethyl(methyl)amino]methyl]pentyl]-methylamino]acetonitrile.
What is the SMILES notation for 2-[[4-amino-5-[cyanomethyl(methyl)amino]-3-[[cyanomethyl(methyl)amino]methyl]pentyl]-methylamino]acetonitrile?
The canonical SMILES for 2-[[4-amino-5-[cyanomethyl(methyl)amino]-3-[[cyanomethyl(methyl)amino]methyl]pentyl]-methylamino]acetonitrile is CN(CC#N)CCC(CN(C)CC#N)C(N)CN(C)CC#N.
What is the InChIKey of 2-[[4-amino-5-[cyanomethyl(methyl)amino]-3-[[cyanomethyl(methyl)amino]methyl]pentyl]-methylamino]acetonitrile?
The InChIKey is GRXJHZWXJPQTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N7/c1-20(9-5-16)8-4-14(12-21(2)10-6-17)15(19)13-22(3)11-7-18/h14-15H,4,8-13,19H2,1-3H3.
What are the key properties of 2-[[4-amino-5-[cyanomethyl(methyl)amino]-3-[[cyanomethyl(methyl)amino]methyl]pentyl]-methylamino]acetonitrile?
2-[[4-amino-5-[cyanomethyl(methyl)amino]-3-[[cyanomethyl(methyl)amino]methyl]pentyl]-methylamino]acetonitrile has a molecular weight of 305.43 g/mol, XLogP of -0.31, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[cyanomethyl(methyl)amino]-3-[[cyanomethyl(methyl)amino]methyl]pentyl]-methylamino]acetonitrile is sourced from PubChem (CID 122628368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).