7-chloro-N-[[4-[[(1R,2R)-2-methylcyclopropyl]methylamino]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

C22H28ClN3 — CID 58495513

IUPAC7-chloro-N-[[4-[[(1R,2R)-2-methylcyclopropyl]methylamino]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESC[C@@H]1C[C@H]1CNc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1
InChIInChI=1S/C22H28ClN3/c1-15-12-18(15)14-25-19-5-2-16(3-6-19)13-26-22-20-9-11-24-10-8-17(20)4-7-21(22)23/h2-7,15,18,24-26H,8-14H2,1H3/t15-,18+/m1/s1
InChIKeyZHGIMJAGOOLHNI-QAPCUYQASA-N
MW369.94 g/mol
LogP4.71
Rot. Bonds6

About 7-chloro-N-[[4-[[(1R,2R)-2-methylcyclopropyl]methylamino]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

7-chloro-N-[[4-[[(1R,2R)-2-methylcyclopropyl]methylamino]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 58495513) has the molecular formula C22H28ClN3 and a molecular weight of 369.94 g/mol. Its IUPAC name is 7-chloro-N-[[4-[[(1R,2R)-2-methylcyclopropyl]methylamino]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Name7-chloro-N-[[4-[[(1R,2R)-2-methylcyclopropyl]methylamino]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID58495513
Molecular FormulaC22H28ClN3
Molecular Weight369.94 g/mol
Exact Mass369.20
IUPAC Name7-chloro-N-[[4-[[(1R,2R)-2-methylcyclopropyl]methylamino]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESC[C@@H]1C[C@H]1CNc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1
InChIInChI=1S/C22H28ClN3/c1-15-12-18(15)14-25-19-5-2-16(3-6-19)13-26-22-20-9-11-24-10-8-17(20)4-7-21(22)23/h2-7,15,18,24-26H,8-14H2,1H3/t15-,18+/m1/s1
InChIKeyZHGIMJAGOOLHNI-QAPCUYQASA-N
XLogP4.71
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.94
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[[4-[[(1R,2R)-2-methylcyclopropyl]methylamino]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of 7-chloro-N-[[4-[[(1R,2R)-2-methylcyclopropyl]methylamino]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 58495513) is 7-chloro-N-[[4-[[(1R,2R)-2-methylcyclopropyl]methylamino]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for 7-chloro-N-[[4-[[(1R,2R)-2-methylcyclopropyl]methylamino]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for 7-chloro-N-[[4-[[(1R,2R)-2-methylcyclopropyl]methylamino]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is C[C@@H]1C[C@H]1CNc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.
What is the InChIKey of 7-chloro-N-[[4-[[(1R,2R)-2-methylcyclopropyl]methylamino]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is ZHGIMJAGOOLHNI-QAPCUYQASA-N. The full InChI is InChI=1S/C22H28ClN3/c1-15-12-18(15)14-25-19-5-2-16(3-6-19)13-26-22-20-9-11-24-10-8-17(20)4-7-21(22)23/h2-7,15,18,24-26H,8-14H2,1H3/t15-,18+/m1/s1.
What are the key properties of 7-chloro-N-[[4-[[(1R,2R)-2-methylcyclopropyl]methylamino]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
7-chloro-N-[[4-[[(1R,2R)-2-methylcyclopropyl]methylamino]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 369.94 g/mol, XLogP of 4.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[[4-[[(1R,2R)-2-methylcyclopropyl]methylamino]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 58495513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).