3-[4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine

C16H26ClN3O — CID 43646650

IUPAC3-[4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
SMILESCOc1ccc(Cl)cc1CN1CCCN(CCCN)CC1
InChIInChI=1S/C16H26ClN3O/c1-21-16-5-4-15(17)12-14(16)13-20-9-3-8-19(10-11-20)7-2-6-18/h4-5,12H,2-3,6-11,13,18H2,1H3
InChIKeyHJJJFABIQFWJRW-UHFFFAOYSA-N
MW311.86 g/mol
LogP2.21
Rot. Bonds6

About 3-[4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine

3-[4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 43646650) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is 3-[4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
PubChem CID43646650
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC Name3-[4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
SMILESCOc1ccc(Cl)cc1CN1CCCN(CCCN)CC1
InChIInChI=1S/C16H26ClN3O/c1-21-16-5-4-15(17)12-14(16)13-20-9-3-8-19(10-11-20)7-2-6-18/h4-5,12H,2-3,6-11,13,18H2,1H3
InChIKeyHJJJFABIQFWJRW-UHFFFAOYSA-N
XLogP2.21
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chloroethyl)-4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane
CID 63387973
4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]butan-1-amine
CID 62154973
3-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
CID 43251546
2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropan-1-amine
CID 63344190
1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-amine
CID 12641842
3-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
CID 102876137
4-[(5-chloro-2-methoxyphenyl)methyl]morpholine;hydrochloride
CID 16682270
4-[(5-chloro-2-methoxyphenyl)methyl]morpholine chloride
CID 53351457
1-[(5-chloro-2-methoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1,4-diazepane
CID 75526070
1-[(5-chloro-2-methoxyphenyl)methyl]azetidin-3-amine
CID 63761103
3-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-amine
CID 43251327
1-[(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 9443435

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 3-[4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine (CID 43646650) is 3-[4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine is COc1ccc(Cl)cc1CN1CCCN(CCCN)CC1.
What is the InChIKey of 3-[4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is HJJJFABIQFWJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O/c1-21-16-5-4-15(17)12-14(16)13-20-9-3-8-19(10-11-20)7-2-6-18/h4-5,12H,2-3,6-11,13,18H2,1H3.
What are the key properties of 3-[4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine?
3-[4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 311.86 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 43646650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).