1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-diazepin-2-amine;hydroiodide

C12H19IN4 — CID 154799371

IUPAC1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-diazepin-2-amine;hydroiodide
SMILESCN1CCCCN=C1NCc1ccncc1.I
InChIInChI=1S/C12H18N4.HI/c1-16-9-3-2-6-14-12(16)15-10-11-4-7-13-8-5-11;/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,14,15);1H
InChIKeyMPXVPWYWFHAZIA-UHFFFAOYSA-N
MW346.22 g/mol
LogP1.87
Rot. Bonds2

About 1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-diazepin-2-amine;hydroiodide

1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-diazepin-2-amine;hydroiodide (PubChem CID 154799371) has the molecular formula C12H19IN4 and a molecular weight of 346.22 g/mol. Its IUPAC name is 1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-diazepin-2-amine;hydroiodide.

Molecular Properties

Compound Name1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-diazepin-2-amine;hydroiodide
PubChem CID154799371
Molecular FormulaC12H19IN4
Molecular Weight346.22 g/mol
Exact Mass346.07
IUPAC Name1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-diazepin-2-amine;hydroiodide
SMILESCN1CCCCN=C1NCc1ccncc1.I
InChIInChI=1S/C12H18N4.HI/c1-16-9-3-2-6-14-12(16)15-10-11-4-7-13-8-5-11;/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,14,15);1H
InChIKeyMPXVPWYWFHAZIA-UHFFFAOYSA-N
XLogP1.87
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4,5-dihydroimidazol-2-amine
CID 120969271
1-methyl-N-(2-pyridin-4-ylethyl)-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120971012
1-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-4,5-dihydroimidazol-2-amine
CID 120969451
1-methyl-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120969753
N-[[4-(2-methoxyethoxymethyl)phenyl]methyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine
CID 122096217
4-[[(1-methyl-4,5-dihydroimidazol-2-yl)amino]methyl]benzamide;hydroiodide
CID 120969161
1-methyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-4,5-dihydroimidazol-2-amine
CID 120969584
N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-pyrrol-5-amine
CID 2123179
1-methyl-N-[(4-methyl-3-methylsulfonylphenyl)methyl]-5,6-dihydro-4H-pyrimidin-2-amine
CID 122095638
1-methyl-N-(2H-tetrazol-5-ylmethyl)-5,6-dihydro-4H-pyrimidin-2-amine
CID 130884716
N-[(3-chloro-4-ethoxyphenyl)methyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine
CID 122096000
1-methyl-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-amine
CID 120969672

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-diazepin-2-amine;hydroiodide?
The IUPAC name of 1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-diazepin-2-amine;hydroiodide (CID 154799371) is 1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-diazepin-2-amine;hydroiodide.
What is the SMILES notation for 1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-diazepin-2-amine;hydroiodide?
The canonical SMILES for 1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-diazepin-2-amine;hydroiodide is CN1CCCCN=C1NCc1ccncc1.I.
What is the InChIKey of 1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-diazepin-2-amine;hydroiodide?
The InChIKey is MPXVPWYWFHAZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4.HI/c1-16-9-3-2-6-14-12(16)15-10-11-4-7-13-8-5-11;/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,14,15);1H.
What are the key properties of 1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-diazepin-2-amine;hydroiodide?
1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-diazepin-2-amine;hydroiodide has a molecular weight of 346.22 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-diazepin-2-amine;hydroiodide is sourced from PubChem (CID 154799371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).