3-chloro-2-(1,4-oxazepan-4-ylmethyl)aniline

C12H17ClN2O — CID 63745239

IUPAC3-chloro-2-(1,4-oxazepan-4-ylmethyl)aniline
SMILESNc1cccc(Cl)c1CN1CCCOCC1
InChIInChI=1S/C12H17ClN2O/c13-11-3-1-4-12(14)10(11)9-15-5-2-7-16-8-6-15/h1,3-4H,2,5-9,14H2
InChIKeyPCAIKGPPHDTGDQ-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.14
Rot. Bonds2

About 3-chloro-2-(1,4-oxazepan-4-ylmethyl)aniline

3-chloro-2-(1,4-oxazepan-4-ylmethyl)aniline (PubChem CID 63745239) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 3-chloro-2-(1,4-oxazepan-4-ylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-2-(1,4-oxazepan-4-ylmethyl)aniline
PubChem CID63745239
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name3-chloro-2-(1,4-oxazepan-4-ylmethyl)aniline
SMILESNc1cccc(Cl)c1CN1CCCOCC1
InChIInChI=1S/C12H17ClN2O/c13-11-3-1-4-12(14)10(11)9-15-5-2-7-16-8-6-15/h1,3-4H,2,5-9,14H2
InChIKeyPCAIKGPPHDTGDQ-UHFFFAOYSA-N
XLogP2.14
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-[(4-ethylpiperazin-1-yl)methyl]aniline
CID 63745580
3-amino-2-(morpholin-4-ylmethyl)phenol;azane
CID 69382401
3-chloro-2-[(2-methylmorpholin-4-yl)methyl]aniline
CID 63747624
1-[(2,6-dichlorophenyl)methyl]azepane
CID 22198064
4-[(2-amino-6-chlorophenyl)methyl]morpholin-3-one
CID 79468371
4-(1,4-oxazepan-4-ylmethyl)aniline
CID 62988786
5-chloro-2-(1,4-oxazepan-4-ylmethyl)aniline
CID 62986873
4-[(2-amino-6-chlorophenyl)methyl]morpholine-2-carbonitrile
CID 79665254
3-chloro-2-[(3-ethylpiperidin-1-yl)methyl]aniline
CID 63745585
2-(2-morpholin-4-ylethyl)benzene-1,3-diamine
CID 140755433
1-[(2-amino-6-chlorophenyl)methyl]piperidine-3-carboxamide
CID 63745227
4-(morpholin-4-ylmethyl)aniline;4-(piperidin-1-ylmethyl)aniline
CID 159454325

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(1,4-oxazepan-4-ylmethyl)aniline?
The IUPAC name of 3-chloro-2-(1,4-oxazepan-4-ylmethyl)aniline (CID 63745239) is 3-chloro-2-(1,4-oxazepan-4-ylmethyl)aniline.
What is the SMILES notation for 3-chloro-2-(1,4-oxazepan-4-ylmethyl)aniline?
The canonical SMILES for 3-chloro-2-(1,4-oxazepan-4-ylmethyl)aniline is Nc1cccc(Cl)c1CN1CCCOCC1.
What is the InChIKey of 3-chloro-2-(1,4-oxazepan-4-ylmethyl)aniline?
The InChIKey is PCAIKGPPHDTGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c13-11-3-1-4-12(14)10(11)9-15-5-2-7-16-8-6-15/h1,3-4H,2,5-9,14H2.
What are the key properties of 3-chloro-2-(1,4-oxazepan-4-ylmethyl)aniline?
3-chloro-2-(1,4-oxazepan-4-ylmethyl)aniline has a molecular weight of 240.73 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(1,4-oxazepan-4-ylmethyl)aniline is sourced from PubChem (CID 63745239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).