4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)aniline

C15H23N3 — CID 63149912

IUPAC4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)aniline
SMILESNc1ccc(CN2CCCN3CCCC3C2)cc1
InChIInChI=1S/C15H23N3/c16-14-6-4-13(5-7-14)11-17-8-2-10-18-9-1-3-15(18)12-17/h4-7,15H,1-3,8-12,16H2
InChIKeyYFFJMQXOWJOMAZ-UHFFFAOYSA-N
MW245.37 g/mol
LogP1.94
Rot. Bonds2

About 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)aniline

4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)aniline (PubChem CID 63149912) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)aniline
PubChem CID63149912
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC Name4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)aniline
SMILESNc1ccc(CN2CCCN3CCCC3C2)cc1
InChIInChI=1S/C15H23N3/c16-14-6-4-13(5-7-14)11-17-8-2-10-18-9-1-3-15(18)12-17/h4-7,15H,1-3,8-12,16H2
InChIKeyYFFJMQXOWJOMAZ-UHFFFAOYSA-N
XLogP1.94
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(pyridin-4-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79006212
2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926733
4-[[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]methyl]benzamide
CID 95299028
2-[(6-chloro-3-pyridinyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 62112327
4-[[(3S)-3-methylpiperidin-1-yl]methyl]aniline
CID 28720719
(9aS)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124839933
4-[4-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenyl]-2-methylbutan-2-ol
CID 70773562
1-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)phenyl]ethanamine
CID 123984237
2-(pyridin-4-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79006299
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzonitrile
CID 25248763
2-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 103998278
1-(furan-3-ylmethyl)-3-pyrrolidin-1-ylpiperidine
CID 45250487

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)aniline?
The IUPAC name of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)aniline (CID 63149912) is 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)aniline.
What is the SMILES notation for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)aniline?
The canonical SMILES for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)aniline is Nc1ccc(CN2CCCN3CCCC3C2)cc1.
What is the InChIKey of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)aniline?
The InChIKey is YFFJMQXOWJOMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3/c16-14-6-4-13(5-7-14)11-17-8-2-10-18-9-1-3-15(18)12-17/h4-7,15H,1-3,8-12,16H2.
What are the key properties of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)aniline?
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)aniline has a molecular weight of 245.37 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)aniline is sourced from PubChem (CID 63149912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).