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

C21H28ClN3 — CID 59828842

IUPAC7-chloro-N-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCC(C)NCc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1
InChIInChI=1S/C21H28ClN3/c1-15(2)24-13-16-3-5-17(6-4-16)14-25-21-19-10-12-23-11-9-18(19)7-8-20(21)22/h3-8,15,23-25H,9-14H2,1-2H3
InChIKeyCLIKRZKUWGHEIE-UHFFFAOYSA-N
MW357.93 g/mol
LogP4.14
Rot. Bonds6

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

7-chloro-N-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 59828842) has the molecular formula C21H28ClN3 and a molecular weight of 357.93 g/mol. Its IUPAC name is 7-chloro-N-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Name7-chloro-N-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID59828842
Molecular FormulaC21H28ClN3
Molecular Weight357.93 g/mol
Exact Mass357.20
IUPAC Name7-chloro-N-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCC(C)NCc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1
InChIInChI=1S/C21H28ClN3/c1-15(2)24-13-16-3-5-17(6-4-16)14-25-21-19-10-12-23-11-9-18(19)7-8-20(21)22/h3-8,15,23-25H,9-14H2,1-2H3
InChIKeyCLIKRZKUWGHEIE-UHFFFAOYSA-N
XLogP4.14
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.93
LogP ≤ 54.14
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-[(propan-2-ylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of 7-chloro-N-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 59828842) is 7-chloro-N-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for 7-chloro-N-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for 7-chloro-N-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is CC(C)NCc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.
What is the InChIKey of 7-chloro-N-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is CLIKRZKUWGHEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3/c1-15(2)24-13-16-3-5-17(6-4-16)14-25-21-19-10-12-23-11-9-18(19)7-8-20(21)22/h3-8,15,23-25H,9-14H2,1-2H3.
What are the key properties of 7-chloro-N-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
7-chloro-N-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 357.93 g/mol, XLogP of 4.14, 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-[(propan-2-ylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 59828842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).