N-[(6-chloro-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine

C11H15ClN4 — CID 125422336

IUPACN-[(6-chloro-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
SMILESClc1ccc(CNC2=NCCCCN2)cn1
InChIInChI=1S/C11H15ClN4/c12-10-4-3-9(7-15-10)8-16-11-13-5-1-2-6-14-11/h3-4,7H,1-2,5-6,8H2,(H2,13,14,16)
InChIKeyIPQAQOHMWQSZNF-UHFFFAOYSA-N
MW238.72 g/mol
LogP1.56
Rot. Bonds2

About N-[(6-chloro-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine

N-[(6-chloro-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine (PubChem CID 125422336) has the molecular formula C11H15ClN4 and a molecular weight of 238.72 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
PubChem CID125422336
Molecular FormulaC11H15ClN4
Molecular Weight238.72 g/mol
Exact Mass238.10
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
SMILESClc1ccc(CNC2=NCCCCN2)cn1
InChIInChI=1S/C11H15ClN4/c12-10-4-3-9(7-15-10)8-16-11-13-5-1-2-6-14-11/h3-4,7H,1-2,5-6,8H2,(H2,13,14,16)
InChIKeyIPQAQOHMWQSZNF-UHFFFAOYSA-N
XLogP1.56
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[(6-chloro-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine with MolForge

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Related Compounds

N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110917761
N-[[4-(dimethylamino)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 75480286
N-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 119112774
N-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
CID 166241763
N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110914624
N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110925548
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119112763
N,N-dimethyl-4-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzenesulfonamide
CID 110917546
N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110914658
1,1-dimethyl-3-[4-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]urea
CID 120655377
N-benzyl-4,5-dihydro-1H-imidazol-2-amine;hydroiodide
CID 126766928
N-[(6-chloro-3-pyridinyl)methyl]-2,3,4-trifluoroaniline
CID 163207536

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine (CID 125422336) is N-[(6-chloro-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine is Clc1ccc(CNC2=NCCCCN2)cn1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
The InChIKey is IPQAQOHMWQSZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4/c12-10-4-3-9(7-15-10)8-16-11-13-5-1-2-6-14-11/h3-4,7H,1-2,5-6,8H2,(H2,13,14,16).
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
N-[(6-chloro-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine has a molecular weight of 238.72 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine is sourced from PubChem (CID 125422336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).