(3S)-1-ethyl-3-propan-2-yl-1,4-diazepane

C10H22N2 — CID 94982687

IUPAC(3S)-1-ethyl-3-propan-2-yl-1,4-diazepane
SMILESCCN1CCCN[C@@H](C(C)C)C1
InChIInChI=1S/C10H22N2/c1-4-12-7-5-6-11-10(8-12)9(2)3/h9-11H,4-8H2,1-3H3/t10-/m1/s1
InChIKeyCVRIRRUCESEYNX-SNVBAGLBSA-N
MW170.30 g/mol
LogP1.33
Rot. Bonds2

About (3S)-1-ethyl-3-propan-2-yl-1,4-diazepane

(3S)-1-ethyl-3-propan-2-yl-1,4-diazepane (PubChem CID 94982687) has the molecular formula C10H22N2 and a molecular weight of 170.30 g/mol. Its IUPAC name is (3S)-1-ethyl-3-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name(3S)-1-ethyl-3-propan-2-yl-1,4-diazepane
PubChem CID94982687
Molecular FormulaC10H22N2
Molecular Weight170.30 g/mol
Exact Mass170.18
IUPAC Name(3S)-1-ethyl-3-propan-2-yl-1,4-diazepane
SMILESCCN1CCCN[C@@H](C(C)C)C1
InChIInChI=1S/C10H22N2/c1-4-12-7-5-6-11-10(8-12)9(2)3/h9-11H,4-8H2,1-3H3/t10-/m1/s1
InChIKeyCVRIRRUCESEYNX-SNVBAGLBSA-N
XLogP1.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.30
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethyl-3-propan-2-yl-1,4-diazepane
CID 64857058
1-(2-ethoxy-2-methylpropyl)-3-propan-2-yl-1,4-diazepane
CID 114944367
1-(4-methoxybutyl)-3-propan-2-yl-1,4-diazepane
CID 64949735
1-[2-(2,2-difluoroethoxy)ethyl]-3-propan-2-yl-1,4-diazepane
CID 114127972
3-propan-2-yl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane
CID 64856484
1-[(4-bromophenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64857060
3-propan-2-yl-1-(2-prop-2-enoxypropyl)-1,4-diazepane
CID 114264833
1-(3-methylpentan-3-yl)-3-propan-2-yl-1,4-diazepane
CID 106329785
4-methyl-2-[(3-propan-2-yl-1,4-diazepan-1-yl)methyl]morpholine
CID 79076926
1-[2-(oxolan-3-yl)ethyl]-3-propan-2-yl-1,4-diazepane
CID 114129866
5-[(3-propan-2-yl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
CID 112644963
1-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]pyridin-2-one
CID 82907517

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethyl-3-propan-2-yl-1,4-diazepane?
The IUPAC name of (3S)-1-ethyl-3-propan-2-yl-1,4-diazepane (CID 94982687) is (3S)-1-ethyl-3-propan-2-yl-1,4-diazepane.
What is the SMILES notation for (3S)-1-ethyl-3-propan-2-yl-1,4-diazepane?
The canonical SMILES for (3S)-1-ethyl-3-propan-2-yl-1,4-diazepane is CCN1CCCN[C@@H](C(C)C)C1.
What is the InChIKey of (3S)-1-ethyl-3-propan-2-yl-1,4-diazepane?
The InChIKey is CVRIRRUCESEYNX-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H22N2/c1-4-12-7-5-6-11-10(8-12)9(2)3/h9-11H,4-8H2,1-3H3/t10-/m1/s1.
What are the key properties of (3S)-1-ethyl-3-propan-2-yl-1,4-diazepane?
(3S)-1-ethyl-3-propan-2-yl-1,4-diazepane has a molecular weight of 170.30 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethyl-3-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 94982687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).