4-[(2-amino-3-hydroxybutyl)amino]-2-methylbenzonitrile

C12H17N3O — CID 81279522

IUPAC4-[(2-amino-3-hydroxybutyl)amino]-2-methylbenzonitrile
SMILESCc1cc(NCC(N)C(C)O)ccc1C#N
InChIInChI=1S/C12H17N3O/c1-8-5-11(4-3-10(8)6-13)15-7-12(14)9(2)16/h3-5,9,12,15-16H,7,14H2,1-2H3
InChIKeyMDNCYTJFBQPWLD-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.99
Rot. Bonds4

About 4-[(2-amino-3-hydroxybutyl)amino]-2-methylbenzonitrile

4-[(2-amino-3-hydroxybutyl)amino]-2-methylbenzonitrile (PubChem CID 81279522) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 4-[(2-amino-3-hydroxybutyl)amino]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[(2-amino-3-hydroxybutyl)amino]-2-methylbenzonitrile
PubChem CID81279522
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name4-[(2-amino-3-hydroxybutyl)amino]-2-methylbenzonitrile
SMILESCc1cc(NCC(N)C(C)O)ccc1C#N
InChIInChI=1S/C12H17N3O/c1-8-5-11(4-3-10(8)6-13)15-7-12(14)9(2)16/h3-5,9,12,15-16H,7,14H2,1-2H3
InChIKeyMDNCYTJFBQPWLD-UHFFFAOYSA-N
XLogP0.99
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3-hydroxybutyl)amino]-2-methylbenzonitrile?
The IUPAC name of 4-[(2-amino-3-hydroxybutyl)amino]-2-methylbenzonitrile (CID 81279522) is 4-[(2-amino-3-hydroxybutyl)amino]-2-methylbenzonitrile.
What is the SMILES notation for 4-[(2-amino-3-hydroxybutyl)amino]-2-methylbenzonitrile?
The canonical SMILES for 4-[(2-amino-3-hydroxybutyl)amino]-2-methylbenzonitrile is Cc1cc(NCC(N)C(C)O)ccc1C#N.
What is the InChIKey of 4-[(2-amino-3-hydroxybutyl)amino]-2-methylbenzonitrile?
The InChIKey is MDNCYTJFBQPWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-8-5-11(4-3-10(8)6-13)15-7-12(14)9(2)16/h3-5,9,12,15-16H,7,14H2,1-2H3.
What are the key properties of 4-[(2-amino-3-hydroxybutyl)amino]-2-methylbenzonitrile?
4-[(2-amino-3-hydroxybutyl)amino]-2-methylbenzonitrile has a molecular weight of 219.29 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3-hydroxybutyl)amino]-2-methylbenzonitrile is sourced from PubChem (CID 81279522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).