4-methoxy-3-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]benzonitrile

C16H25N3O — CID 106045654

IUPAC4-methoxy-3-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]benzonitrile
SMILESCOc1ccc(C#N)cc1CNCCCN(C)C(C)C
InChIInChI=1S/C16H25N3O/c1-13(2)19(3)9-5-8-18-12-15-10-14(11-17)6-7-16(15)20-4/h6-7,10,13,18H,5,8-9,12H2,1-4H3
InChIKeyVCUYDBPWPKSXFL-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.39
Rot. Bonds8

About 4-methoxy-3-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]benzonitrile

4-methoxy-3-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]benzonitrile (PubChem CID 106045654) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 4-methoxy-3-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-methoxy-3-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]benzonitrile
PubChem CID106045654
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name4-methoxy-3-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]benzonitrile
SMILESCOc1ccc(C#N)cc1CNCCCN(C)C(C)C
InChIInChI=1S/C16H25N3O/c1-13(2)19(3)9-5-8-18-12-15-10-14(11-17)6-7-16(15)20-4/h6-7,10,13,18H,5,8-9,12H2,1-4H3
InChIKeyVCUYDBPWPKSXFL-UHFFFAOYSA-N
XLogP2.39
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-methoxybenzonitrile
CID 82937751
4-methoxy-3-[(pent-3-ynylamino)methyl]benzonitrile
CID 116643677
4-methoxy-3-[(2,3,3-trimethylbutylamino)methyl]benzonitrile
CID 83143462
4-methoxy-3-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106416355
4-methoxy-3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106399512
4-methoxy-3-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzonitrile
CID 114955600
3-[[(4-hydroxycyclohexyl)methylamino]methyl]-4-methoxybenzonitrile
CID 106133266
3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]-4-methoxybenzonitrile
CID 114756535
4-methoxy-3-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile
CID 106397885
N'-methyl-N'-propan-2-yl-N-[(2,3,4-trimethoxyphenyl)methyl]ethane-1,2-diamine
CID 62635743
3-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-4-fluorobenzonitrile
CID 28568695
4-methoxy-3-[[(3-methyl-4-pyridinyl)methylamino]methyl]benzonitrile
CID 114699786

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]benzonitrile?
The IUPAC name of 4-methoxy-3-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]benzonitrile (CID 106045654) is 4-methoxy-3-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]benzonitrile.
What is the SMILES notation for 4-methoxy-3-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]benzonitrile?
The canonical SMILES for 4-methoxy-3-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]benzonitrile is COc1ccc(C#N)cc1CNCCCN(C)C(C)C.
What is the InChIKey of 4-methoxy-3-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]benzonitrile?
The InChIKey is VCUYDBPWPKSXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-13(2)19(3)9-5-8-18-12-15-10-14(11-17)6-7-16(15)20-4/h6-7,10,13,18H,5,8-9,12H2,1-4H3.
What are the key properties of 4-methoxy-3-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]benzonitrile?
4-methoxy-3-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]benzonitrile has a molecular weight of 275.40 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]benzonitrile is sourced from PubChem (CID 106045654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).